Get free access
material.codes

Report

Screening 32 Li-ion cathodes: MACE ordering against Materials Project, with one Quantum ESPRESSO verification

Eugène Filin · 23 September 2026

Updated

Thirty-two Materials Project insertion electrodes — Li–transition-metal oxides and phosphates — screened for average voltage with MACE-MP-0 (the 0b3 medium checkpoint) through the production pipeline, compared pair by pair with MP's own DFT voltages, and one candidate (LiFePO4) verified with Quantum ESPRESSO PBE+U. The input, MACE-relaxed and QE-verified geometries, the QE parameters as the runner echoed them, the Hubbard projector as the export states it, the MACE checkpoint identity and the run specification are in the bundle; of the diagnostic leg's free-lattice host the bundle keeps its energy difference from the fixed-lattice host, per removed Li, and its volume change, not the cell.

This is the print form of the report at https://material.codes/reports/screening-32-li-cathodes-mace-vs-mp. The page there carries what this file leaves out: the full table, every file of the bundle, and the links that open a candidate in the Lab.

The question

A machine-learned interatomic potential relaxes a cathode cell in seconds where DFT takes hours. That makes it the obvious first filter for a list of candidate cathodes — provided the ordering it produces is the ordering DFT would produce. This report asks exactly that of MACE-MP-0 on the chemistry we screen: does a MACE average-voltage screen order Li-ion cathodes the way Materials Project's DFT does, and what does one Quantum ESPRESSO verification add to the number?

Watch the 1-minute overview

A quick introduction to the study before exploring the full methods, results and limitations below.

Presented by Mira Kern, Material Codes’ AI-generated science host.

It is also a sample. Everything below — the table, the geometries, the parameters as the runners echoed them, the Hubbard projector as the export states it, the run specification — is what a client of a material.codes screening study receives, produced by the same pipeline on the same stand.

What was screened

Thirty-two insertion electrodes from Materials Project [1], all Li–transition-metal oxides and phosphates. They were drawn blind, in a hash order over battery ids, from the 829 MP electrodes inside our operating window — average voltage between 1.5 and 5.0 V, at most 0.1 eV/atom above the hull, lithium with the transition metals titanium to copper, oxygen and phosphorus. Forty were drawn; the eight with more than 60 sites in the discharged cell were dropped, leaving 32. That draw is recorded with the earlier measurement below, not in this bundle, whose run.yaml carries the 32 seeds and the 60-site cap. The seed list in run.yaml carries those 32 sorted by MP's average voltage, the order of the earlier measurement's table, not the order they were drawn in. They are the same 32 electrodes we had measured earlier with an operator script outside the product, and this run measures the same sample again through the production screening pipeline so that it comes with a record an operator can re-run the screen from — run.yaml — and with the Lab, where a reader can compute one candidate's DFT voltage: a look at that candidate, not a repeat of its row. All 32 are known materials by construction. For 27 the relaxed cell matched an MP entry by structure — pymatgen's structure matcher [2], in the StructureLab the bundle pins at its pymatgen and spglib [3] versions; for the other five (novelty_relaxed reads known_composition) it matched no MP cell, not even the entry it was fetched from, only that entry's composition. Their MACE relaxation moved the lattice angles by up to 6.3° from the input cell; which of the structure match's tolerances refused each of the five, the record does not say.

The inputs are MP's discharged, lithiated structures; they are the input geometries in the bundle, and instruments.txt records each one's geometry digest — SHA-256 over the cell alone — beside the entry it was resolved to. What the record does not hold is which shard answered for the cell. Every input's cell carries the dataset row's space-group stamp, which, on the campaign's provider chain, only the local link writes, so all 32 were read from the local mp structures shards and not from the live API; and as read on the stand on 2026-09-24, in a revision after this page's date, the only mp structures shards were those of mp-summary-2025-09-25, written a month before the run. Which of a source's shards a cell came from is not recorded for this run — instruments.txt names the two pinned snapshots. A run created on the current release records the route, which names the link that answered (a source's local shards or the live API), still not the shard.

The protocol

The screen prices each electrode with four legs of MACE-MP-0 [4][5] — the 0b3 revision of the medium checkpoint [6], mace-mp-0b3-medium.model, float64; the checkpoint file and its SHA-256 are in instruments.txt, and a citation of this run names that revision, not the 2023 release:

  1. the lithiated cell is relaxed, lattice and ions — for five of the 32 the relaxation returned the input cell unchanged, the cell already meeting its convergence criterion, so their relaxed_lithiated geometry equals their input one;
  2. every Li is removed from that relaxed cell — not from the MP cell — and the resulting host is relaxed with its lattice held fixed;
  3. the average voltage per removed Li [7] follows from the two energies and one MACE energy for bcc lithium — MP's mp-135 cell as fetched, a single-point calculation — which is the zero of the mace_metric_v column;
  4. a fourth, diagnostic leg relaxes the same stripped host — the cell step 2 starts from, not step 2's result — with its lattice free. The two hosts' energy difference, fixed lattice minus free, per removed Li, is host_relaxation_v. It is reported and never subtracted from the three-leg voltage. Structural applicability is unassessed on every row: this numerical difference is not a structurally validated fixed-lattice correction. The unsigned volume_change_fraction is a diagnostic, not a phase test. Its value is 0.63 on mp-756601_Li and at most 0.13 on the other rows; that gap alone establishes neither preservation nor change of phase. No volume threshold is applied. A candidate above this run's energy ceiling of 0.2 V is flagged host_relaxation_exceeded in the table (four of the 32) and stays in the ranking; the flag is independent of structural applicability.

The lithium reference of leg 3 the protocol holds the same for every candidate; the bundle carries no digest of that cell, so this page states it rather than shows it (the appendix returns to it).

This is the pipeline's protocol for a screening study — the same protocol an autonomous search campaign steers on, and the one the comparison below names protocol (b). The earlier script measurement, whose record is not part of this bundle, ran it too, and on the same 32 electrodes it counted 345 agreeing pairs of 391, the count this run gives below. It also ran a second protocol, (a) or "true endpoints", relaxing MP's charged and discharged structures separately against the same MACE lithium zero. That difference matters for reading the comparison, and the discussion returns to it.

The screen's four MACE legs beside the earlier true-endpoints protocol. Both start from MP's lithiated cell. The screen relaxes it and strips every Li from that relaxed cell; the stripped host is relaxed twice, at a fixed lattice for the voltage, with bcc lithium as the zero, and with its lattice free for the diagnostic fourth leg, whose energy difference from the fixed-lattice host is reported and never subtracted. The earlier protocol relaxes MP's charged and discharged structures separately, against the same bcc-lithium zero. Orange outline: the delithiated endpoint each protocol prices — the fixed-lattice host in the screen, MP's relaxed charged cell in the earlier protocol.

One candidate, LiFePO4 (mp-19017), was then selected for verification with Quantum ESPRESSO [8][9]. The selection was the operator's, not the screen's: in screening mode the pipeline verifies nothing on its own — run.yaml carries verify_top_n: 0 — and a group runs only because an operator names a candidate. It was made outside the screen's ranking (LiFePO4 sits at rank 21 of 32), for a candidate whose plateau is measured, so that the verified number has a value outside every calculation to be set beside. The same electrode had been computed before by this deployment's Quantum ESPRESSO voltage group, in stand runs outside this bundle and under a different protocol; this report does not compare with them. The verification: PBE+U [10][11] with U(Fe) = 4 eV on Quantum ESPRESSO's ortho-atomic projectors [12] — physics.txt marks the projector, not the U, as the export's statement rather than the runner's echo — ferromagnetic order, PseudoDojo PBE pseudopotentials [13][14], a k-point spacing of 0.3 Å⁻¹ resolved to a grid per cell, cutoffs as the runner echoed them in physics.txt. The lithiated cell and the delithiated host are each relaxed with the ions free and the lattice held at the MACE-relaxed lithiated cell's; a bcc-Li cell — MP's mp-135 lattice, not relaxed — computed under the same k-spacing rule is the zero of dft_voltage_v. Its row in table.csv carries verify_status baseline, which in a screen means only that the group's voltage is recorded as an absolute number, with no verdict against any other row — it says nothing about how the MACE and DFT numbers agree. One verified candidate is a demonstration of the record, not a statistic; the study packages verify three to ten.

Results

LiO12P4V · mp:mpbat_mp-765972_LiLiO12P4V · mp:mpbat_mp-765972_Li — host_relaxation_v 0.3367, volume_change_fraction 0.0715 — host_structural_applicability unassessed — screen_label host_relaxation_exceededexceededCr5Li2O16P4 · mp:mpbat_mp-504336_LiCr5Li2O16P4 · mp:mpbat_mp-504336_Li — host_relaxation_v 0.2214, volume_change_fraction 0.0437 — host_structural_applicability unassessed — screen_label host_relaxation_exceededexceededFe2Li2MnO12P3 · mp:mpbat_mp-767440_LiFe2Li2MnO12P3 · mp:mpbat_mp-767440_Li — host_relaxation_v 0.2004, volume_change_fraction 0.0428 — host_structural_applicability unassessed — screen_label host_relaxation_exceededexceededCoLiO4V · mp:mpbat_mp-753151_LiCoLiO4V · mp:mpbat_mp-753151_Li — host_relaxation_v 0.2003, volume_change_fraction 0.1173 — host_structural_applicability unassessed — screen_label host_relaxation_exceededexceededLi4Ni3O8Ti · mp:mpbat_mp-756601_LiLi3O13V6 · mp:mpbat_mp-18896_LiCoCrLi2O8P2 · mp:mpbat_mp-757895_LiLiMnO2 · mp:mpbat_mp-755562_LiFeLiO4P · mp:mpbat_mp-19017_LiLiMnO4P · mp:mpbat_mp-26071_LiCuLi4Ni3O8 · mp:mpbat_mp-752986_LiFe3Li3O8V · mp:mpbat_mp-755063_LiLi5Mn5O12Ti2 · mp:mpbat_mp-759589_LiCrLi6O24P6Ti3 · mp:mpbat_mp-758706_LiLi3O8TiV3 · mp:mpbat_mp-757012_LiFe3Li6O24P6V · mp:mpbat_mp-757753_LiCu5LiO13P3 · mp:mpbat_mp-26795_LiFe3Li4Mn3O24P6 · mp:mpbat_mp-773672_LiCoCu3Li6O16P4 · mp:mpbat_mp-757489_LiLi4Mn5O24P6V · mp:mpbat_mp-772144_LiCoLi2O4Ti · mp:mpbat_mp-781664_LiLi2O7P2V · mp:mpbat_mp-26727_LiLi3MnO8P2 · mp:mpbat_mp-754753_LiLi5O10Ti2V3 · mp:mpbat_mp-752510_LiLi8Ni3O24P6V · mp:mpbat_mp-759133_LiFe3Li4O8Ti · mp:mpbat_mp-755163_LiCoLiO2 · mp:mpbat_mp-22526_LiCrLi4Ni5O24P6 · mp:mpbat_mp-759831_LiCoLiO2 · mp:mpbat_mp-753473_LiCr2Li3O12P3 · mp:mpbat_mp-26489_LiCuFe3Li4O8 · mp:mpbat_mp-753104_LiFe3Li4O8V · mp:mpbat_mp-757069_Li0.000.050.100.150.200.250.300.35host_relaxation_v, Vceiling 0.2 VLiO12P4V · mp:mpbat_mp-765972_Li — host_relaxation_v 0.3367, volume_change_fraction 0.0715 — host_structural_applicability unassessed — screen_label host_relaxation_exceededCr5Li2O16P4 · mp:mpbat_mp-504336_Li — host_relaxation_v 0.2214, volume_change_fraction 0.0437 — host_structural_applicability unassessed — screen_label host_relaxation_exceededFe2Li2MnO12P3 · mp:mpbat_mp-767440_Li — host_relaxation_v 0.2004, volume_change_fraction 0.0428 — host_structural_applicability unassessed — screen_label host_relaxation_exceededCoLiO4V · mp:mpbat_mp-753151_Li — host_relaxation_v 0.2003, volume_change_fraction 0.1173 — host_structural_applicability unassessed — screen_label host_relaxation_exceededLi4Ni3O8Ti · mp:mpbat_mp-756601_Li — host_relaxation_v 0.1838, volume_change_fraction 0.6324 — host_structural_applicability unassessedLi3O13V6 · mp:mpbat_mp-18896_Li — host_relaxation_v 0.1555, volume_change_fraction 0.0561 — host_structural_applicability unassessedCoCrLi2O8P2 · mp:mpbat_mp-757895_Li — host_relaxation_v 0.1376, volume_change_fraction 0.0985 — host_structural_applicability unassessedLiMnO2 · mp:mpbat_mp-755562_Li — host_relaxation_v 0.1347, volume_change_fraction 0.0506 — host_structural_applicability unassessedFeLiO4P · mp:mpbat_mp-19017_Li — host_relaxation_v 0.1016, volume_change_fraction 0.0562 — host_structural_applicability unassessedLiMnO4P · mp:mpbat_mp-26071_Li — host_relaxation_v 0.0900, volume_change_fraction 0.0730 — host_structural_applicability unassessedCuLi4Ni3O8 · mp:mpbat_mp-752986_Li — host_relaxation_v 0.0853, volume_change_fraction 0.1008 — host_structural_applicability unassessedFe3Li3O8V · mp:mpbat_mp-755063_Li — host_relaxation_v 0.0849, volume_change_fraction 0.0693 — host_structural_applicability unassessedLi5Mn5O12Ti2 · mp:mpbat_mp-759589_Li — host_relaxation_v 0.0619, volume_change_fraction 0.0545 — host_structural_applicability unassessedCrLi6O24P6Ti3 · mp:mpbat_mp-758706_Li — host_relaxation_v 0.0603, volume_change_fraction 0.0073 — host_structural_applicability unassessedLi3O8TiV3 · mp:mpbat_mp-757012_Li — host_relaxation_v 0.0512, volume_change_fraction 0.0581 — host_structural_applicability unassessedFe3Li6O24P6V · mp:mpbat_mp-757753_Li — host_relaxation_v 0.0499, volume_change_fraction 0.0493 — host_structural_applicability unassessedCu5LiO13P3 · mp:mpbat_mp-26795_Li — host_relaxation_v 0.0495, volume_change_fraction 0.0067 — host_structural_applicability unassessedFe3Li4Mn3O24P6 · mp:mpbat_mp-773672_Li — host_relaxation_v 0.0463, volume_change_fraction 0.0325 — host_structural_applicability unassessedCoCu3Li6O16P4 · mp:mpbat_mp-757489_Li — host_relaxation_v 0.0449, volume_change_fraction 0.0446 — host_structural_applicability unassessedLi4Mn5O24P6V · mp:mpbat_mp-772144_Li — host_relaxation_v 0.0430, volume_change_fraction 0.0257 — host_structural_applicability unassessedCoLi2O4Ti · mp:mpbat_mp-781664_Li — host_relaxation_v 0.0393, volume_change_fraction 0.0645 — host_structural_applicability unassessedLi2O7P2V · mp:mpbat_mp-26727_Li — host_relaxation_v 0.0391, volume_change_fraction 0.0128 — host_structural_applicability unassessedLi3MnO8P2 · mp:mpbat_mp-754753_Li — host_relaxation_v 0.0378, volume_change_fraction 0.0148 — host_structural_applicability unassessedLi5O10Ti2V3 · mp:mpbat_mp-752510_Li — host_relaxation_v 0.0354, volume_change_fraction 0.0171 — host_structural_applicability unassessedLi8Ni3O24P6V · mp:mpbat_mp-759133_Li — host_relaxation_v 0.0353, volume_change_fraction 0.0483 — host_structural_applicability unassessedFe3Li4O8Ti · mp:mpbat_mp-755163_Li — host_relaxation_v 0.0312, volume_change_fraction 0.1291 — host_structural_applicability unassessedCoLiO2 · mp:mpbat_mp-22526_Li — host_relaxation_v 0.0218, volume_change_fraction 0.0598 — host_structural_applicability unassessedCrLi4Ni5O24P6 · mp:mpbat_mp-759831_Li — host_relaxation_v 0.0097, volume_change_fraction 0.0112 — host_structural_applicability unassessedCoLiO2 · mp:mpbat_mp-753473_Li — host_relaxation_v 0.0087, volume_change_fraction 0.0324 — host_structural_applicability unassessedCr2Li3O12P3 · mp:mpbat_mp-26489_Li — host_relaxation_v 0.0079, volume_change_fraction 0.0107 — host_structural_applicability unassessedCuFe3Li4O8 · mp:mpbat_mp-753104_Li — host_relaxation_v 0.0005, volume_change_fraction 0.0128 — host_structural_applicability unassessedFe3Li4O8V · mp:mpbat_mp-757069_Li — host_relaxation_v 0.0002, volume_change_fraction 0.0057 — host_structural_applicability unassessed0.00.10.20.30.40.50.6volume_change_fraction, dimensionlessLiO12P4V · mp:mpbat_mp-765972_Li — host_relaxation_v 0.3367, volume_change_fraction 0.0715 — host_structural_applicability unassessed — screen_label host_relaxation_exceededCr5Li2O16P4 · mp:mpbat_mp-504336_Li — host_relaxation_v 0.2214, volume_change_fraction 0.0437 — host_structural_applicability unassessed — screen_label host_relaxation_exceededFe2Li2MnO12P3 · mp:mpbat_mp-767440_Li — host_relaxation_v 0.2004, volume_change_fraction 0.0428 — host_structural_applicability unassessed — screen_label host_relaxation_exceededCoLiO4V · mp:mpbat_mp-753151_Li — host_relaxation_v 0.2003, volume_change_fraction 0.1173 — host_structural_applicability unassessed — screen_label host_relaxation_exceededLi4Ni3O8Ti · mp:mpbat_mp-756601_Li — host_relaxation_v 0.1838, volume_change_fraction 0.6324 — host_structural_applicability unassessedLi3O13V6 · mp:mpbat_mp-18896_Li — host_relaxation_v 0.1555, volume_change_fraction 0.0561 — host_structural_applicability unassessedCoCrLi2O8P2 · mp:mpbat_mp-757895_Li — host_relaxation_v 0.1376, volume_change_fraction 0.0985 — host_structural_applicability unassessedLiMnO2 · mp:mpbat_mp-755562_Li — host_relaxation_v 0.1347, volume_change_fraction 0.0506 — host_structural_applicability unassessedFeLiO4P · mp:mpbat_mp-19017_Li — host_relaxation_v 0.1016, volume_change_fraction 0.0562 — host_structural_applicability unassessedLiMnO4P · mp:mpbat_mp-26071_Li — host_relaxation_v 0.0900, volume_change_fraction 0.0730 — host_structural_applicability unassessedCuLi4Ni3O8 · mp:mpbat_mp-752986_Li — host_relaxation_v 0.0853, volume_change_fraction 0.1008 — host_structural_applicability unassessedFe3Li3O8V · mp:mpbat_mp-755063_Li — host_relaxation_v 0.0849, volume_change_fraction 0.0693 — host_structural_applicability unassessedLi5Mn5O12Ti2 · mp:mpbat_mp-759589_Li — host_relaxation_v 0.0619, volume_change_fraction 0.0545 — host_structural_applicability unassessedCrLi6O24P6Ti3 · mp:mpbat_mp-758706_Li — host_relaxation_v 0.0603, volume_change_fraction 0.0073 — host_structural_applicability unassessedLi3O8TiV3 · mp:mpbat_mp-757012_Li — host_relaxation_v 0.0512, volume_change_fraction 0.0581 — host_structural_applicability unassessedFe3Li6O24P6V · mp:mpbat_mp-757753_Li — host_relaxation_v 0.0499, volume_change_fraction 0.0493 — host_structural_applicability unassessedCu5LiO13P3 · mp:mpbat_mp-26795_Li — host_relaxation_v 0.0495, volume_change_fraction 0.0067 — host_structural_applicability unassessedFe3Li4Mn3O24P6 · mp:mpbat_mp-773672_Li — host_relaxation_v 0.0463, volume_change_fraction 0.0325 — host_structural_applicability unassessedCoCu3Li6O16P4 · mp:mpbat_mp-757489_Li — host_relaxation_v 0.0449, volume_change_fraction 0.0446 — host_structural_applicability unassessedLi4Mn5O24P6V · mp:mpbat_mp-772144_Li — host_relaxation_v 0.0430, volume_change_fraction 0.0257 — host_structural_applicability unassessedCoLi2O4Ti · mp:mpbat_mp-781664_Li — host_relaxation_v 0.0393, volume_change_fraction 0.0645 — host_structural_applicability unassessedLi2O7P2V · mp:mpbat_mp-26727_Li — host_relaxation_v 0.0391, volume_change_fraction 0.0128 — host_structural_applicability unassessedLi3MnO8P2 · mp:mpbat_mp-754753_Li — host_relaxation_v 0.0378, volume_change_fraction 0.0148 — host_structural_applicability unassessedLi5O10Ti2V3 · mp:mpbat_mp-752510_Li — host_relaxation_v 0.0354, volume_change_fraction 0.0171 — host_structural_applicability unassessedLi8Ni3O24P6V · mp:mpbat_mp-759133_Li — host_relaxation_v 0.0353, volume_change_fraction 0.0483 — host_structural_applicability unassessedFe3Li4O8Ti · mp:mpbat_mp-755163_Li — host_relaxation_v 0.0312, volume_change_fraction 0.1291 — host_structural_applicability unassessedCoLiO2 · mp:mpbat_mp-22526_Li — host_relaxation_v 0.0218, volume_change_fraction 0.0598 — host_structural_applicability unassessedCrLi4Ni5O24P6 · mp:mpbat_mp-759831_Li — host_relaxation_v 0.0097, volume_change_fraction 0.0112 — host_structural_applicability unassessedCoLiO2 · mp:mpbat_mp-753473_Li — host_relaxation_v 0.0087, volume_change_fraction 0.0324 — host_structural_applicability unassessedCr2Li3O12P3 · mp:mpbat_mp-26489_Li — host_relaxation_v 0.0079, volume_change_fraction 0.0107 — host_structural_applicability unassessedCuFe3Li4O8 · mp:mpbat_mp-753104_Li — host_relaxation_v 0.0005, volume_change_fraction 0.0128 — host_structural_applicability unassessedFe3Li4O8V · mp:mpbat_mp-757069_Li — host_relaxation_v 0.0002, volume_change_fraction 0.0057 — host_structural_applicability unassesseda row's valuescreen_label host_relaxation_exceededthis run's ceiling (run.yaml)applicabilityunassessedlarge volume response;phase unassessed
Every row with a fourth-leg value, sorted by host_relaxation_v. Left, host_relaxation_v (V, per removed Li: energy of the fixed-lattice host − energy of the free-lattice host, both relaxed by the screen checkpoint from the same Li-stripped cell; the fixed lattice's bias only while the free host keeps its structure, which volume_change_fraction can rule out but not confirm); right, volume_change_fraction (dimensionless, unsigned |V of the free-lattice fourth-leg host − V of the relaxed lithiated cell| over the latter; that host cell is not in cif/). The vertical line is this run's ceiling, config.host_relaxation_ceiling_v = 0.2 in run.yaml; the status mark is on 4 rows carrying screen_label host_relaxation_exceeded. Row labels are the formula and the input_ref, since formulas repeat. Structural applicability is unassessed for every row, including legacy records: numerical availability and the energy-ceiling mark do not certify preservation of structure. Volume alone neither certifies nor disproves phase identity; no volume threshold is applied. The energy difference is not a structurally validated fixed-lattice correction.
Full table — 32 rows × 24 columns, every column of table.csv
input_refcandidate_idstructure_sourceformulaatoms (count, sites of the lithiated cell)validation_okvalidation_reasoncharge_balancevolume_per_atom_a3 (ų, input cell as validated, or the relaxed cell when that was the one refused)novelty_relaxednovelty_refmace_metric_v (V, vs a MACE single point of bcc-Li on MP's mp-135 cell as fetched, not relaxed, on the screen checkpoint in instruments.txt)screen_frame_keyhost_relaxation_v (V, per removed Li: energy of the fixed-lattice host − energy of the free-lattice host, both relaxed by the screen checkpoint from the same Li-stripped cell; the fixed lattice's bias only while the free host keeps its structure, which volume_change_fraction can rule out but not confirm)volume_change_fraction (dimensionless, unsigned |V of the free-lattice fourth-leg host − V of the relaxed lithiated cell| over the latter; that host cell is not in cif/)screen_labelstatusledger_seqdft_voltage_v (V, vs bare QE bcc-Li on MP's mp-135 lattice as fetched, lattice not relaxed; cathode legs on the row's applied frame)applied_frame_keyk_grid_lithiatedverify_statusverify_failure_reasonverify_job_ids
mp:mpbat_mp-754753_Li66a02951-2191-4bcb-9373-6fcaaa0050c5materials_project:mp-1663233Li3MnO8P256truebalanced10.358knownmp:mp_mp-16632335.0134mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.03780.0148screenedLab
mp:mpbat_mp-26489_Li847be382-6669-4bde-80f9-a49d07c4d5d3materials_project:mp-26489Cr2Li3O12P340truebalanced10.116knownmp:mp_mp-264894.6748mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.00790.0107screenedLab
mp:mpbat_mp-759133_Lib6880af0-4cb4-4455-b07f-21825f04f35fmaterials_project:mp-760785Li8Ni3O24P6V42truebalanced10.954knownmp:mp_mp-7607854.6162mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.03530.0483screenedLab
mp:mpbat_mp-759831_Lida126723-38f3-470c-b9bc-ddf880154c60materials_project:mp-759831CrLi4Ni5O24P640truebalanced11.132known_compositionmp:mp_mp-7598314.4632mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.00970.0112screenedLab
mp:mpbat_mp-765972_Li8b30e425-706f-49be-9d0e-12c8f04ea559materials_project:mp-1176577LiO12P4V36truebalanced12.071knownmp:mp_mp-11765774.4493mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.33670.0715host_relaxation_exceededscreenedLab
mp:mpbat_mp-757753_Lif96a444d-e318-48da-9b78-3eb772d574ebmaterials_project:mp-757753Fe3Li6O24P6V40truebalanced11.711known_compositionmp:mp_mp-7577534.3549mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.04990.0493screenedLab
mp:mpbat_mp-756601_Li5168c785-fdf7-4019-a58d-c155d7c35368materials_project:mp-1277563Li4Ni3O8Ti32truebalanced9.009knownmp:mp_mp-12775634.2875mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.18380.6324screenedLab
mp:mpbat_mp-753104_Li2032c827-e9c4-4556-b8df-0e42b9b0b0b7materials_project:mp-753104CuFe3Li4O816truebalanced9.320knownmp:mp_mp-7531044.1179mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.00050.0128screenedLab
mp:mpbat_mp-26071_Li51e61c7d-3257-4166-8bf7-8660d1b3dba7materials_project:mp-26071LiMnO4P42truebalanced12.875knownmp:mp_mp-260714.0824mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.09000.0730screenedLab
mp:mpbat_mp-752986_Lidd261030-8911-4042-8436-a92a102100ecmaterials_project:mp-752986CuLi4Ni3O816truebalanced8.875knownmp:mp_mp-7529864.0759mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.08530.1008screenedLab
mp:mpbat_mp-753151_Li0f007f45-9460-494d-a78a-dd9b2696ebcematerials_project:mp-753151CoLiO4V14truebalanced11.197knownmp:mp_mp-7531513.9109mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.20030.1173host_relaxation_exceededscreenedLab
mp:mpbat_mp-757489_Li54e1a983-f408-44b5-b3ef-38f541b2388amaterials_project:mp-775260CoCu3Li6O16P430truebalanced11.074known_compositionmp:mp_mp-7752603.8390mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.04490.0446screenedLab
mp:mpbat_mp-755163_Li527084bd-eddc-4ff7-92aa-7265b2da2fc9materials_project:mp-769962Fe3Li4O8Ti16truebalanced9.500knownmp:mp_mp-7699623.8216mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.03120.1291screenedLab
mp:mpbat_mp-755063_Li53765df5-3ef0-4439-a2c4-f6e5878cc4e2materials_project:mp-1177549Fe3Li3O8V30truebalanced9.637knownmp:mp_mp-11775493.7665mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.08490.0693screenedLab
mp:mpbat_mp-757069_Lib95fb498-92c7-415f-b921-6db21c366318materials_project:mp-760357Fe3Li4O8V16truebalanced9.475knownmp:mp_mp-8015783.7124mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.00020.0057screenedLab
mp:mpbat_mp-757895_Lid7c694c2-3ca2-4799-bbd1-045518c0a2c1materials_project:mp-757895CoCrLi2O8P228truebalanced10.790knownmp:mp_mp-7578953.7092mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.13760.0985screenedLab
mp:mpbat_mp-773672_Lif3142b95-5b2f-4afa-a99d-f0dfc773a7c3materials_project:mp-1177464Fe3Li4Mn3O24P640truebalanced11.865known_compositionmp:mp_mp-11774643.6926mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.04630.0325screenedLab
mp:mpbat_mp-26795_Liecf6fc77-1417-4cd3-a2d2-d4a034209009materials_project:mp-26795Cu5LiO13P344truebalanced11.584knownmp:mp_mp-267953.6709mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.04950.0067screenedLab
mp:mpbat_mp-767440_Li40971e9d-7f19-425e-856e-1fcdbe911944materials_project:mp-767440Fe2Li2MnO12P340truebalanced11.807knownmp:mp_mp-7674403.6475mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.20040.0428host_relaxation_exceededscreenedLab
mp:mpbat_mp-781664_Li80022790-9639-4f3b-8812-f1c296df004bmaterials_project:mp-1177850CoLi2O4Ti32truebalanced9.385knownmp:mp_mp-11778503.5903mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.03930.0645screenedLab
mp:mpbat_mp-19017_Li988d4190-50df-4105-b6d2-0194724e24f1materials_project:mp-19017FeLiO4P28truebalanced10.161knownmp:mp_mp-190173.5550mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.10160.0562selected03.6848pseudo=pseudodojo-v0.4-r2 / family=pseudodojo_pbe / xc=PBE / u=Fe=4 / spin=fm / dk=0.33x4x5baselineverify_delithiated=b7278849-fa00-46c1-9491-4d91ba020e60 verify_lithiated=1f81492a-477b-4737-a766-1f8b5304966a verify_reference=2820474f-45fa-453f-881e-cab5124e138fLab
mp:mpbat_mp-772144_Lif08c5152-00f5-430a-a1ca-76245eaf893ematerials_project:mp-775798Li4Mn5O24P6V40truebalanced12.096known_compositionmp:mp_mp-7757983.4963mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.04300.0257screenedLab
mp:mpbat_mp-22526_Li68318b14-3bd0-4704-8ca7-bdde49b92825materials_project:mp-22526CoLiO24truebalanced7.933knownmp:mp_mp-225263.3757mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.02180.0598screenedLab
mp:mpbat_mp-755562_Lif54ce0e5-5336-488b-8e3d-75677dda30d0materials_project:mp-2506805LiMnO216truebalanced9.886knownmp:mp_mp-25068053.3710mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.13470.0506screenedLab
mp:mpbat_mp-753473_Lic56b1ba0-df76-4b17-824d-6b3eb0d8a4bbmaterials_project:mp-753473CoLiO28truebalanced9.217knownmp:mp_mp-7534733.3513mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.00870.0324screenedLab
mp:mpbat_mp-758706_Li63a3d8c4-0afd-4fb7-827a-e47da385fc67materials_project:mp-758706CrLi6O24P6Ti340truebalanced11.910knownmp:mp_mp-7587063.0494mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.06030.0073screenedLab
mp:mpbat_mp-759589_Li0a662ae4-c823-48e8-8496-af4a27e05972materials_project:mp-771262Li5Mn5O12Ti224truebalanced10.040knownmp:mp_mp-7712623.0280mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.06190.0545screenedLab
mp:mpbat_mp-26727_Li6c37e0dc-5cc7-44ff-a3fa-a1797fb5aa94materials_project:mp-26731Li2O7P2V24truebalanced11.330knownmp:mp_mp-267312.9757mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.03910.0128screenedLab
mp:mpbat_mp-504336_Li06077d4a-102f-4f07-b9c7-9a4bffe035e9materials_project:mp-1101544Cr5Li2O16P427truebalanced12.475knownmp:mp_mp-11015442.8511mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.22140.0437host_relaxation_exceededscreenedLab
mp:mpbat_mp-18896_Lif13bd10b-6072-4341-b9b3-d1ef2ad46ef6materials_project:mp-542665Li3O13V622truebalanced11.142knownmp:mp_mp-313722.7724mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.15550.0561screenedLab
mp:mpbat_mp-757012_Li806ca889-fd00-4aae-aa3e-001e64886464materials_project:mp-757012Li3O8TiV330truebalanced9.766knownmp:mp_mp-7570122.7686mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.05120.0581screenedLab
mp:mpbat_mp-752510_Liee1e1cd4-339f-4a47-8393-4da2214bc419materials_project:mp-760954Li5O10Ti2V340truebalanced9.415knownmp:mp_mp-13055272.5466mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a0.03540.0171screenedLab

The Lab button opens the chat recipe with the row's structure filled in — what that is and is not is under Run it yourself. A client structure (file:sha256:…) gets no link: the recipe resolves dataset ids only.

The table is not printed: it is the bundle's table.csv, at https://material.codes/reports/screening-32-li-cathodes-mace-vs-mp/files/bundle/table.csv.

Comparison with MP average voltage

2.02.02.52.53.03.03.53.54.04.04.54.55.05.0MP average voltage, Vmace_metric_v, Vmp:mpbat_mp-754753_Li · Li3MnO8P2 — ours 5.0134 (rank 1), reference 4.476 (rank 2)mp:mpbat_mp-26489_Li · Cr2Li3O12P3 — ours 4.6748 (rank 2), reference 4.420 (rank 3)mp:mpbat_mp-759133_Li · Li8Ni3O24P6V — ours 4.6162 (rank 3), reference 4.189 (rank 7)mp:mpbat_mp-759831_Li · CrLi4Ni5O24P6 — ours 4.4632 (rank 4), reference 4.271 (rank 4)mp:mpbat_mp-765972_Li · LiO12P4V — ours 4.4493 (rank 5), reference 4.798 (rank 1)mp:mpbat_mp-757753_Li · Fe3Li6O24P6V — ours 4.3549 (rank 6), reference 4.215 (rank 5)mp:mpbat_mp-756601_Li · Li4Ni3O8Ti — ours 4.2875 (rank 7), reference 3.675 (rank 14)mp:mpbat_mp-753104_Li · CuFe3Li4O8 — ours 4.1179 (rank 8), reference 3.775 (rank 10)mp:mpbat_mp-26071_Li · LiMnO4P — ours 4.0824 (rank 9), reference 4.206 (rank 6)mp:mpbat_mp-752986_Li · CuLi4Ni3O8 — ours 4.0759 (rank 10), reference 3.681 (rank 13)mp:mpbat_mp-753151_Li · CoLiO4V — ours 3.9109 (rank 11), reference 3.920 (rank 8)mp:mpbat_mp-757489_Li · CoCu3Li6O16P4 — ours 3.8390 (rank 12), reference 3.725 (rank 12)mp:mpbat_mp-757895_Li · CoCrLi2O8P2 — ours 3.7092 (rank 16), reference 3.570 (rank 15)mp:mpbat_mp-773672_Li · Fe3Li4Mn3O24P6 — ours 3.6926 (rank 17), reference 3.544 (rank 16)mp:mpbat_mp-26795_Li · Cu5LiO13P3 — ours 3.6709 (rank 18), reference 3.746 (rank 11)mp:mpbat_mp-767440_Li · Fe2Li2MnO12P3 — ours 3.6475 (rank 19), reference 3.401 (rank 19)mp:mpbat_mp-781664_Li · CoLi2O4Ti — ours 3.5903 (rank 20), reference 3.036 (rank 23)mp:mpbat_mp-19017_Li · FeLiO4P — ours 3.5550 (rank 21), reference 3.499 (rank 17)mp:mpbat_mp-772144_Li · Li4Mn5O24P6V — ours 3.4963 (rank 22), reference 3.325 (rank 20)mp:mpbat_mp-22526_Li · CoLiO2 — ours 3.3757 (rank 23), reference 3.790 (rank 9)mp:mpbat_mp-755562_Li · LiMnO2 — ours 3.3710 (rank 24), reference 3.150 (rank 21)mp:mpbat_mp-753473_Li · CoLiO2 — ours 3.3513 (rank 25), reference 3.410 (rank 18)mp:mpbat_mp-758706_Li · CrLi6O24P6Ti3 — ours 3.0494 (rank 26), reference 3.115 (rank 22)mp:mpbat_mp-759589_Li · Li5Mn5O12Ti2 — ours 3.0280 (rank 27), reference 2.715 (rank 26)mp:mpbat_mp-26727_Li · Li2O7P2V — ours 2.9757 (rank 28), reference 2.780 (rank 24)mp:mpbat_mp-504336_Li · Cr5Li2O16P4 — ours 2.8511 (rank 29), reference 2.261 (rank 31)mp:mpbat_mp-18896_Li · Li3O13V6 — ours 2.7724 (rank 30), reference 2.588 (rank 28)mp:mpbat_mp-757012_Li · Li3O8TiV3 — ours 2.7686 (rank 31), reference 1.886 (rank 32)mp:mpbat_mp-752510_Li · Li5O10Ti2V3 — ours 2.5466 (rank 32), reference 2.282 (rank 30)mp:mpbat_mp-755163_Li · Fe3Li4O8Ti — ours 3.8216 (rank 13), reference 2.552 (rank 29)mp:mpbat_mp-755063_Li · Fe3Li3O8V — ours 3.7665 (rank 14), reference 2.695 (rank 27)mp:mpbat_mp-757069_Li · Fe3Li4O8V — ours 3.7124 (rank 15), reference 2.732 (rank 25)a compared rowa labelled groupours = referencemedian offset, ours − reference: 0.21 VFe₃O₈ oxides with Ti or V0.98–1.27 V above MP's value;host_relaxation_v at most 0.09 Vlayered LiCoO₂:0.4 V below MP
The 32 rows compared, one point each: across, MP average voltage (V, MP GGA/GGA+U with MP2020 corrections over MP's own relaxed endpoints); up, mace_metric_v (V, vs a MACE single point of bcc-Li on MP's mp-135 cell as fetched, not relaxed, on the screen checkpoint in instruments.txt). The two axes sit on different frames. The solid line is equality, y = x; the dashed line is the median offset, ours − reference, 0.21 V.
input_refformulamace_metric_v (V, vs a MACE single point of bcc-Li on MP's mp-135 cell as fetched, not relaxed, on the screen checkpoint in instruments.txt)MP average voltage (V, MP GGA/GGA+U with MP2020 corrections over MP's own relaxed endpoints)our rankreference rank
mp:mpbat_mp-754753_LiLi3MnO8P25.01344.47612
mp:mpbat_mp-26489_LiCr2Li3O12P34.67484.42023
mp:mpbat_mp-759133_LiLi8Ni3O24P6V4.61624.18937
mp:mpbat_mp-759831_LiCrLi4Ni5O24P64.46324.27144
mp:mpbat_mp-765972_LiLiO12P4V4.44934.79851
mp:mpbat_mp-757753_LiFe3Li6O24P6V4.35494.21565
mp:mpbat_mp-756601_LiLi4Ni3O8Ti4.28753.675714
mp:mpbat_mp-753104_LiCuFe3Li4O84.11793.775810
mp:mpbat_mp-26071_LiLiMnO4P4.08244.20696
mp:mpbat_mp-752986_LiCuLi4Ni3O84.07593.6811013
mp:mpbat_mp-753151_LiCoLiO4V3.91093.920118
mp:mpbat_mp-757489_LiCoCu3Li6O16P43.83903.7251212
mp:mpbat_mp-755163_LiFe3Li4O8Ti3.82162.5521329
mp:mpbat_mp-755063_LiFe3Li3O8V3.76652.6951427
mp:mpbat_mp-757069_LiFe3Li4O8V3.71242.7321525
mp:mpbat_mp-757895_LiCoCrLi2O8P23.70923.5701615
mp:mpbat_mp-773672_LiFe3Li4Mn3O24P63.69263.5441716
mp:mpbat_mp-26795_LiCu5LiO13P33.67093.7461811
mp:mpbat_mp-767440_LiFe2Li2MnO12P33.64753.4011919
mp:mpbat_mp-781664_LiCoLi2O4Ti3.59033.0362023
mp:mpbat_mp-19017_LiFeLiO4P3.55503.4992117
mp:mpbat_mp-772144_LiLi4Mn5O24P6V3.49633.3252220
mp:mpbat_mp-22526_LiCoLiO23.37573.790239
mp:mpbat_mp-755562_LiLiMnO23.37103.1502421
mp:mpbat_mp-753473_LiCoLiO23.35133.4102518
mp:mpbat_mp-758706_LiCrLi6O24P6Ti33.04943.1152622
mp:mpbat_mp-759589_LiLi5Mn5O12Ti23.02802.7152726
mp:mpbat_mp-26727_LiLi2O7P2V2.97572.7802824
mp:mpbat_mp-504336_LiCr5Li2O16P42.85112.2612931
mp:mpbat_mp-18896_LiLi3O13V62.77242.5883028
mp:mpbat_mp-757012_LiLi3O8TiV32.76861.8863132
mp:mpbat_mp-752510_LiLi5O10Ti2V32.54662.2823230

This comparison is ordinal: the two columns are absolute numbers on different frames, so their difference is reported and not scored; what is scored is whether they order the rows the same way. Median offset (ours − reference): 0.21 V.

345 of 391 pairs with |Δ MP average voltage| ≥ 0.30 V agree in order (0.882) — our campaign protocol (b): discharged cell relaxed with MACE-MP-0, every Li stripped in the relaxed cell, host relaxed at fixed lattice, MACE bcc-Li (MP's mp-135 cell, not relaxed) as the zero against MP GGA/GGA+U with MP2020 corrections over MP's own relaxed endpoints.

No rows excluded.

Reference frame: MP GGA/GGA+U with MP2020 corrections over MP's own relaxed endpoints

Our protocol: campaign protocol (b): discharged cell relaxed with MACE-MP-0, every Li stripped in the relaxed cell, host relaxed at fixed lattice, MACE bcc-Li (MP's mp-135 cell, not relaxed) as the zero

Source: Materials Project insertion-electrode records, field average_voltage, snapshot mp-insertion-electrodes-2025-09-25 (CC BY 4.0; A. Jain et al., APL Materials 1, 011002, 2013)

Verified rows on their frames

3.503.553.603.65VMP average voltage 3.499 — MP GGA/GGA+U with MP2020 corrections over MP's own relaxed endpointsmace_metric_v (V, vs a MACE single point of bcc-Li on MP's mp-135 cell as fetched, not relaxed, on the screen checkpoint in instruments.txt): 3.5550dft_voltage_v (V, vs bare QE bcc-Li on MP's mp-135 lattice as fetched, lattice not relaxed; cathode legs on the row's applied frame): 3.6848reference: MP average voltagescreen: mace_metric_vverification: dft_voltage_vMP average voltage 3.499screen 3.5550DFT 3.6848
FeLiO4P (mp:mpbat_mp-19017_Li). Screen: mace_metric_v (V, vs a MACE single point of bcc-Li on MP's mp-135 cell as fetched, not relaxed, on the screen checkpoint in instruments.txt). Verification: dft_voltage_v (V, vs bare QE bcc-Li on MP's mp-135 lattice as fetched, lattice not relaxed; cathode legs on the row's applied frame), on the applied frame pseudo=pseudodojo-v0.4-r2 / family=pseudodojo_pbe / xc=PBE / u=Fe=4 / spin=fm / dk=0.3. Reference: MP average voltage, MP GGA/GGA+U with MP2020 corrections over MP's own relaxed endpoints. The three marks sit on three frames.

Caveats

  • the reference grid on this run is the k-spacing rule's, not a converged dense reference; absolute voltages carry the metallic-reference offset
  • PBE+U (Fe=4 eV, as applied) trend-level accuracy: ranks candidates within one series; not comparable to Materials Project or to experiment
  • ferromagnetic approximation (true ground states are AFM): ~0.01-0.05 V
  • full delithiation average, not the practical voltage window of single-phase chemistries
  • every cell — the cathode pair and the Li-metal reference alike — was sampled under one k-spacing rule (Δk = 0.3 1/Å; grid_i = ceil(|b_i|/Δk), |b_i| including the factor 2π) and therefore at its OWN grid, recorded per leg in physics.txt; these numbers compare only with runs at the same Δk
  • the delithiated host is a fixed-lattice host: Li is stripped from the MACE-relaxed lithiated cell and the host's ions are relaxed at that cell's lattice; under QE both cathode legs — the MACE-relaxed lithiated cell and this host — are relaxed with ions free at that same lattice when verify_calculation is `relax` (this run: relax). The bias of holding the lattice fixed is ESTIMATED per candidate by the screen checkpoint as host_relaxation_v in table.csv — a MACE number beside the DFT one, not a correction of it, and never applied to either voltage — and it is not that bias on a row whose free-lattice host changed structure, which volume_change_fraction can rule out but not confirm

Applied physics

physics.txt — the export's file, verbatim, 76 lines
campaign bad01bb4-eaba-4481-9167-88a8e29c1e11 — applied physics

requested frame (immutable config): functional PBE, pseudos pseudodojo_pbe, spin fm, calculation relax, k-spacing 0.3 1/Å (grid_i = ceil(|b_i|/Δk), |b_i| including the factor 2π)
calculation relax is what the config requests for the two cathode legs; this line does not state the Li reference leg's, which depends on the release that queued it — submitted as the config's calculation (relax) before the release that made the reference a single-point scf, and as scf after it; each leg's line below prints the calculation the runner reported it applied
the projector named after a U below is the export's statement, not the runner's echo: the QE runner's HUBBARD card prints ortho-atomic as a constant (cmd/qerunner/stages.go) and echoes no projector
screen preset: fmax 0.05 eV/Å, max_steps 500
structlab pinned at create: structlab-1+pymatgen-2026.5.4+spglib-2.7.0

mp:mpbat_mp-754753_Li (66a02951-2191-4bcb-9373-6fcaaa0050c5)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-26489_Li (847be382-6669-4bde-80f9-a49d07c4d5d3)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-759133_Li (b6880af0-4cb4-4455-b07f-21825f04f35f)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-759831_Li (da126723-38f3-470c-b9bc-ddf880154c60)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-765972_Li (8b30e425-706f-49be-9d0e-12c8f04ea559)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-757753_Li (f96a444d-e318-48da-9b78-3eb772d574eb)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-756601_Li (5168c785-fdf7-4019-a58d-c155d7c35368)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-753104_Li (2032c827-e9c4-4556-b8df-0e42b9b0b0b7)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-26071_Li (51e61c7d-3257-4166-8bf7-8660d1b3dba7)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-752986_Li (dd261030-8911-4042-8436-a92a102100ec)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-753151_Li (0f007f45-9460-494d-a78a-dd9b2696ebce)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-757489_Li (54e1a983-f408-44b5-b3ef-38f541b2388a)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-755163_Li (527084bd-eddc-4ff7-92aa-7265b2da2fc9)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-755063_Li (53765df5-3ef0-4439-a2c4-f6e5878cc4e2)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-757069_Li (b95fb498-92c7-415f-b921-6db21c366318)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-757895_Li (d7c694c2-3ca2-4799-bbd1-045518c0a2c1)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-773672_Li (f3142b95-5b2f-4afa-a99d-f0dfc773a7c3)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-26795_Li (ecf6fc77-1417-4cd3-a2d2-d4a034209009)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-767440_Li (40971e9d-7f19-425e-856e-1fcdbe911944)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-781664_Li (80022790-9639-4f3b-8812-f1c296df004b)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-19017_Li (988d4190-50df-4105-b6d2-0194724e24f1)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
  ledger row 0 — applied frame pseudo=pseudodojo-v0.4-r2 / family=pseudodojo_pbe / xc=PBE / u=Fe=4 / spin=fm / dk=0.3
    verify_delithiated: calculation relax, U Fe=4 eV on ortho-atomic projectors, spin fm, functional PBE, pseudo family pseudodojo_pbe, pseudo image pseudodojo-v0.4-r2, k-grid 3x4x5, ecutwfc 118 Ry, ecutrho 472 Ry, conv_thr 1e-08 Ry, smearing gaussian, degauss 0.01 Ry
    verify_lithiated: calculation relax, U Fe=4 eV on ortho-atomic projectors, spin fm, functional PBE, pseudo family pseudodojo_pbe, pseudo image pseudodojo-v0.4-r2, k-grid 3x4x5, ecutwfc 118 Ry, ecutrho 472 Ry, conv_thr 1e-08 Ry, smearing gaussian, degauss 0.01 Ry
    verify_reference: calculation relax, U none, spin none, functional PBE, pseudo family pseudodojo_pbe, pseudo image pseudodojo-v0.4-r2, k-grid 9x9x9, ecutwfc 118 Ry, ecutrho 472 Ry, conv_thr 1e-08 Ry, smearing gaussian, degauss 0.01 Ry
mp:mpbat_mp-772144_Li (f08c5152-00f5-430a-a1ca-76245eaf893e)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-22526_Li (68318b14-3bd0-4704-8ca7-bdde49b92825)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-755562_Li (f54ce0e5-5336-488b-8e3d-75677dda30d0)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-753473_Li (c56b1ba0-df76-4b17-824d-6b3eb0d8a4bb)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-758706_Li (63a3d8c4-0afd-4fb7-827a-e47da385fc67)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-759589_Li (0a662ae4-c823-48e8-8496-af4a27e05972)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-26727_Li (6c37e0dc-5cc7-44ff-a3fa-a1797fb5aa94)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-504336_Li (06077d4a-102f-4f07-b9c7-9a4bffe035e9)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-18896_Li (f13bd10b-6072-4341-b9b3-d1ef2ad46ef6)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-757012_Li (806ca889-fd00-4aae-aa3e-001e64886464)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
mp:mpbat_mp-752510_Li (ee1e1cd4-339f-4a47-8393-4da2214bc419)
  screen checkpoint frame: mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a

Instruments

instruments.txt — the export's file, verbatim, 157 lines
campaign bad01bb4-eaba-4481-9167-88a8e29c1e11 — instruments

MACE screen checkpoint frame keys:
  mace-mp-0b3-medium.model / float64 / 0.3.16 / sha256:2f2be696351a
    checkpoint sha256: 2f2be696351ac9e94fbe01cdfb6f017679acdbd2db7645209ef55fec9826b012
  CARRIED WEAKNESS: this key is the checkpoint file name, precision and library version. It
  carries no image digest, so a carrier image rebuilt under the same MACE_MODEL_VERSION reads as a
  repeat where it is a replication under a new instrument.

QE applied frame keys (bundle, family, functional, U as applied, spin, k-spacing):
  pseudo=pseudodojo-v0.4-r2 / family=pseudodojo_pbe / xc=PBE / u=Fe=4 / spin=fm / dk=0.3

QE pseudo image versions:
  pseudodojo-v0.4-r2

StructureLab versions the candidates were analysed under:
  structlab-1+pymatgen-2026.5.4+spglib-2.7.0
  pinned on the campaign row at create: structlab-1+pymatgen-2026.5.4+spglib-2.7.0

Dataset instruments — pinned snapshots:
  mp / mp-insertion-electrodes-2025-09-25
  mp / mp-summary-2025-09-25

Dataset instruments — the resolved entry id and the geometry of every input. The digest is SHA-256
over the geometry alone (the lattice matrix and the ordered sites' species and fractional coordinates);
the route is where the cell was read, as the provider named it:
  mp:mpbat_mp-765972_Li                    external mpbat_mp-765972_Li               entry faba5f3f-83d4-412a-a440-26c8893101f1
    geometry sha256:25e247448c8454b1e6a85b75702add9748315a50e0baabde9c744acefe204588 (materials_project:mp-1176577)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-754753_Li                    external mpbat_mp-754753_Li               entry 6fc16000-274c-4700-94ac-46a63e3acd44
    geometry sha256:756a8d3ead00791fe19705d97eff10ce04f3ad6ec7e6c74ea4dc8ff8e00573a1 (materials_project:mp-1663233)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-26489_Li                     external mpbat_mp-26489_Li                entry fb3f67c2-2391-45db-9906-9fe4ca708cd6
    geometry sha256:033bf741c9678b647c7b5673ab6b211d7249dfb5ad53110246545fadd6d0a677 (materials_project:mp-26489)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-759831_Li                    external mpbat_mp-759831_Li               entry 1fa52b3c-a961-4ca8-8920-81be45ec6db4
    geometry sha256:a4c28957d2b9f1249335c2575a4e580ff9a7e2570710231af28d48064594125f (materials_project:mp-759831)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-757753_Li                    external mpbat_mp-757753_Li               entry 0b0deeba-0c9c-4b81-a586-474fb8a48e56
    geometry sha256:e2fb35de5cdf5106614f2f3d9f9d1e3764879cb4fbae5ebd067668ee61745158 (materials_project:mp-757753)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-26071_Li                     external mpbat_mp-26071_Li                entry e24eaa5f-d38e-42ca-82f2-2415f25323e1
    geometry sha256:f4496852f9ee5db91c7aa4a29a733d862933f3986243cb82a7ffa7bbb0792c50 (materials_project:mp-26071)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-759133_Li                    external mpbat_mp-759133_Li               entry 5368d3fd-bed0-4926-b25d-4fffc5234b0d
    geometry sha256:1d3ecb7188049c4de5ebba34f004d1b53a4bb0d3059765f94f63359fe01fb7b4 (materials_project:mp-760785)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-753151_Li                    external mpbat_mp-753151_Li               entry 6a766aab-04d6-4545-8c35-a7b3fce2875f
    geometry sha256:c331382a89db276a780b1f9deca03a17def5fa7d41cb3738b7326e79e84d83dd (materials_project:mp-753151)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-22526_Li                     external mpbat_mp-22526_Li                entry efcf85d0-84b6-4ce2-98c5-da8fb090c5cf
    geometry sha256:ea6fbfe8f433606eeaddc587239a64b03bc2454bde86b3a2a6fd8448f6fb5131 (materials_project:mp-22526)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-753104_Li                    external mpbat_mp-753104_Li               entry 4a62ba22-b699-49a0-88a7-53074fb5f29d
    geometry sha256:afbf5e56e0a08a15e0630e4888f09f17320e0cbeb12da40fbb5fba08f1717b46 (materials_project:mp-753104)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-26795_Li                     external mpbat_mp-26795_Li                entry e0a6f29a-9edd-4298-a9ca-a53cc5abb2e6
    geometry sha256:770fb02133fd19916b1b54f417f1ed50b970a56abc07c0e0952e448b50ff0092 (materials_project:mp-26795)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-757489_Li                    external mpbat_mp-757489_Li               entry a70ac004-bb5b-4e11-9953-b1fc615dec26
    geometry sha256:8784522d87965912edf764b98d6ee966a88afd9d46898b59f11ffc8286a5206a (materials_project:mp-775260)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-752986_Li                    external mpbat_mp-752986_Li               entry 24ca20a0-c243-4770-863f-8295c5dc2343
    geometry sha256:1b1ddc66e3f1615d9bf6ccde2a778acab623af8487042addd0ef73e36e2a47d5 (materials_project:mp-752986)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-756601_Li                    external mpbat_mp-756601_Li               entry d295c805-9079-4385-83dd-82bd9d7dee6b
    geometry sha256:01c9d86a3e402a65389988b5201033ba7eb81958146779b5a54e995efbec43c7 (materials_project:mp-1277563)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-757895_Li                    external mpbat_mp-757895_Li               entry 44d32ad4-bbd0-4d7e-9d56-115ea095ace3
    geometry sha256:3273080b902d83e28698a1ca929bda9e52997ea78aa799826a42ba6590e576e6 (materials_project:mp-757895)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-773672_Li                    external mpbat_mp-773672_Li               entry 805a9f12-ce3f-4057-b66d-08a2b5fadfd4
    geometry sha256:3b2688da517ab7352e6dbae3f5eb40d73ce38403becd4e83a28424a98f1abfdd (materials_project:mp-1177464)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-19017_Li                     external mpbat_mp-19017_Li                entry aaa14168-39aa-43ac-ab51-353e03213e7c
    geometry sha256:26a34601050996db39032bbf470d1a2894b1f1905e5fe9f4a6d22e92fe120682 (materials_project:mp-19017)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-753473_Li                    external mpbat_mp-753473_Li               entry e55467e3-5d27-49d0-82b8-970bb0459a35
    geometry sha256:16315558f5dd6d46f213b674aa1417e9a77f7d99bd279c502858e51d9169fd85 (materials_project:mp-753473)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-767440_Li                    external mpbat_mp-767440_Li               entry e06ad2b0-58b2-4324-b6ea-50ca4f17ba8c
    geometry sha256:3a2ef7e03e716b8fe44334a2bafa237d6727dfbe160b0d8d9793041e6e09c543 (materials_project:mp-767440)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-772144_Li                    external mpbat_mp-772144_Li               entry ce867b50-5511-4bb8-9810-7653b4a205a8
    geometry sha256:6ee7ddef031ca09ae6d1f42f8603de5da0d765338a322dab2bbfa9ca83f6117b (materials_project:mp-775798)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-755562_Li                    external mpbat_mp-755562_Li               entry 7b65ed9e-69ff-4fab-bd72-de9836ce0521
    geometry sha256:d44b2db1b8a1c2dba93af84d89d645fd028cda3a40ce28257d76223839236fc0 (materials_project:mp-2506805)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-758706_Li                    external mpbat_mp-758706_Li               entry 689c919d-62f5-4053-b4ee-2c20b41f1d09
    geometry sha256:ef70661711b291db5faadbafdec82f2a6d478bf8c12bcc5ceeab216bef1b45f6 (materials_project:mp-758706)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-781664_Li                    external mpbat_mp-781664_Li               entry 73b1896e-2d8e-46f5-a0ed-012e13b7969e
    geometry sha256:541be4faba279ee0040acc53d0d65e9b88ac8db465e30756734e67bb60f0fd7a (materials_project:mp-1177850)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-26727_Li                     external mpbat_mp-26727_Li                entry 0d3239f2-6839-4e13-9ef5-367c0b1cc54e
    geometry sha256:a6f597d0734edea5e2c238bc5d4520d7bad191a951d206135f17ca5e76cb4f8d (materials_project:mp-26731)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-757069_Li                    external mpbat_mp-757069_Li               entry 3f8c32af-ebd2-481e-96b6-c39ccd134cd4
    geometry sha256:6f172442eba8c7501fee00feaae5ff89d3352f489351723da4c7c5ccc87398d3 (materials_project:mp-760357)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-759589_Li                    external mpbat_mp-759589_Li               entry d0e7f372-f048-4b18-93ee-35d1a8edceee
    geometry sha256:ff54d79748d831c0aa53696014e5c460d434aff3ff457105f8f468413871f948 (materials_project:mp-771262)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-755063_Li                    external mpbat_mp-755063_Li               entry 663ee1cb-5667-44f4-a811-2513f2980c89
    geometry sha256:2db0e827f63a395ce48dc4badd2645f386770e6b584577018199c7d56fff0d5f (materials_project:mp-1177549)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-18896_Li                     external mpbat_mp-18896_Li                entry e577eb75-fb6f-4f2c-9aa4-4a17c9bcb29b
    geometry sha256:c7ef7e0d11d3e0027e6158feee0f84d8ed86fe83d90f06ebc848f4ce8bbd7c25 (materials_project:mp-542665)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-755163_Li                    external mpbat_mp-755163_Li               entry 27922af3-5055-4368-9543-99103441cc6c
    geometry sha256:b60a5f1fc9f810b7ad3fda250c781a60d191f3569f9a6b49a4f415d33636163a (materials_project:mp-769962)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-752510_Li                    external mpbat_mp-752510_Li               entry dab3537c-4c91-445c-97e6-00c2e0e8762e
    geometry sha256:d94667b01506c3a9d25a76b851006cbdac591137922771b9366c44b6f7747d7a (materials_project:mp-760954)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-504336_Li                    external mpbat_mp-504336_Li               entry 42d67add-0c65-4522-be39-da5f8b5d05e3
    geometry sha256:1ce9b637bd5649ea527412d807bbb53aed8043fd0ce75b05151b5646edc77bf6 (materials_project:mp-1101544)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps
  mp:mpbat_mp-757012_Li                    external mpbat_mp-757012_Li               entry b434e992-c8a4-4424-91b9-56164985b977
    geometry sha256:619d2f4189fd06a8cc8bbe04b64c0b842654745ee3e361215eb68c02f43809ef (materials_project:mp-757012)
    route: not recorded — resolved at screen time; the cell's space-group origin is the dataset row,
    which, on the campaign's provider chain, only the local link stamps

Li reference — the zero of every voltage:
  mp-135 geometry not recorded — fetched on every turn

Reproduce

Two runs are a repeat of the screen when their run.yaml are identical up to owner and deadline_at, the two fields an operator sets before create, and their instruments.txt agree in the MACE screen checkpoint, the StructureLab version, the pinned snapshots, and the geometry digest of every input (the line of a stored miss standing for its digest) and of the Li reference. The campaign id, the route and entry id of an input, and the lines a verification fills (QE applied frame keys, QE pseudo image versions) are not compared: verification is an operator step outside run.yaml. A run that differs in a compared line is a replication under that instrument, not a repeat. The specification is run.yaml; the instrument identity is instruments.txt.

Download the bundle (zip)

Geometries (CIF)

99 files, each labelled with the instrument that produced its geometry

Reading the comparison

The comparison above is ordinal by construction. MP's average_voltage is a GGA/GGA+U number over MP's own relaxed endpoints — its MP2020 corrections [15], per O and per transition-metal atom, are the same on both endpoints and cancel in a voltage, so they play no part in the offset; mace_metric_v is a MACE-MP-0 number against a MACE lithium reference. The median offset between the two columns is therefore a difference of protocol and frame, not an error to be corrected — single rows that depart from it are another matter, taken up below — and what the columns can be asked is whether they order the 32 electrodes the same way — over pairs far enough apart on MP's side that the order is a meaningful question. At 0.3 V that is 391 of the 496 possible pairs.

MACE-MP-0 agrees with MP on 345 of those 391 pairs (0.882). Thirteen of those pairs are ordered by a MACE gap under this run's resolution_threshold_v of 0.05 V, a gap the screen itself does not resolve; seven of them agree. Without them the count is 338 of 378 (0.894); the statistic keeps them, as the pipeline's does. For the purpose the screen serves — cutting a long list down to the candidates worth DFT — that is a usable gradient: a candidate MP places a volt above another is placed above it by the screen in almost every pair, and most of the disagreements cluster where the two protocols differ rather than at random.

Where they cluster is instructive. Three Fe₃O₈-framework oxides with titanium or vanadium (MP electrodes mp-755163_Li, mp-757069_Li and mp-755063_Li, screened as their discharged phases mp-769962, mp-760357 and mp-1177549) sit 0.98–1.27 V above MP's value in this screen, at MACE ranks 13–15 against MP's 25–29, while their measured fixed-minus-free host energy difference, host_relaxation_v, is at most 0.09 V. Structural applicability is unassessed, so this diagnostic alone does not establish how much of their offset comes from holding the lattice fixed. Under the earlier true-endpoints protocol — the operator-script measurement named above, whose record is not part of this bundle, on what its row-by-row identical (b) result says was the same checkpoint — the same three land within 0.4 V of MP and at ranks 24–26. They are not the only rows where the two protocols part in that record: (b) sits 0.3 V or more above (a) on 15 of the 32, by 0.83–0.93 V on these three and by as much on two others, mp-781664_Li and mp-759133_Li. The difference is the reaction being measured: MP's average runs between its own two endpoint entries, whose charged side need not be free of lithium, while the screen strips every Li from the relaxed discharged cell — and for these three that leaves a host that is not MP's charged endpoint, which the screen prices instead of MP's. The fourth Fe₃O₈ oxide of the sample, with copper (mp-753104_Li), does not follow them: it sits 0.34 V above MP, at rank 8 against MP's 10, so the displacement belongs to these three cells rather than to the framework as such. Layered LiCoO₂ (mp-22526) is the opposite case — the screen places it 0.4 V below MP under both protocols — which this report reads as MACE-MP-0's own error on that compound rather than the protocol's, since the change of protocol moved it by 0.02 V; the sample's other LiCoO₂ (mp-753473_Li) sits within 0.1 V of MP.

This is also why this report's figure is lower than the 0.96 of that earlier measurement on the same 32 electrodes, the figure the screening study is described with. That figure is the true-endpoints protocol's; the screening pipeline runs the stripped-host protocol, and 0.88 is its number on the same sample. Both are stated here for the same reason the frames are named next to the statistic above: a reader who sees only one of them reads a difference of protocol as a regression.

The offset is positive — MACE sits a median 0.21 V above MP over the included rows. It belongs to the stripped-host protocol, not to the lithium reference: in the earlier true-endpoints measurement the same checkpoint against the same MACE lithium reference showed no such offset from MP. The fourth leg reports the fixed-minus-free host energy difference per candidate without removing it. Because preservation of structure has not been assessed, it does not isolate a validated fixed-lattice share of the offset; changing the reaction endpoints also changes the voltage being measured.

What one verification says

The Quantum ESPRESSO group for LiFePO4 gives 3.68 V. The caveats list says this number is not comparable to Materials Project or to experiment, and it means comparable as an accuracy claim: MP's number is computed on another Hamiltonian and experiment measures a plateau, so both are set beside ours here for scale, not as a score. MP's average voltage for the same electrode is 3.50 V (GGA+U with U(Fe) = 5.3 eV — MP's setting [16], not recorded in this bundle), and the olivine plateau is measured at about 3.4–3.5 V versus Li/Li⁺ [17]. Ours sits 0.2 V above both, and the caveats name what it is conditioned on: a lithium reference sampled on the k-spacing rule's grid rather than a converged dense one, ferromagnetic order, a host relaxed at the lithiated lattice, and U(Fe) = 4 eV as applied. The reference-grid term is a few millivolts — measured on this reference frame, the one-atom bcc cell at this run's 9×9×9 grid against a 15×15×15 one, in a stand run whose record is not part of this bundle. The caveats put the ferromagnetic approximation at 0.01–0.05 V, a small part of the excess at most. The U term has no known sign here. MP's U(Fe) = 5.3 eV and ours, 4 eV, sit on different projector sets — VASP's for MP's value, Quantum ESPRESSO's ortho-atomic for ours — and between the two only the sign of dV/dU carries over, not the size of a U: the same number on the two sets is a different Hamiltonian, so the two values cannot be ordered, and the U term can push our number either way. MP2020 corrections play no part in this pair: they are per O and per Fe atom, LiFePO4 and FePO4 carry the same of each, and they cancel in MP's 3.50 V. What can supply the excess is the U term, the host held at the lithiated lattice — the screen's fourth leg reports a 0.10 V MACE endpoint energy difference on this candidate, with structural applicability unassessed and no bound on the DFT contribution — and the rest of the Hamiltonian, PseudoDojo norm-conserving pseudopotentials against MP's projector-augmented waves. One group cannot split the excess among them, and this report does not try. A screening study reports the verified number in exactly this form, with its frame, its cutoffs and grids per leg and its caveats, because a bare 3.68 V read against experiment looks like a 0.2 V error, while 3.68 V on a stated frame is a defined quantity a reader can move to their own.

The bundle carries no timings, and this report quotes none for the run. The ratio the opening paragraph states — seconds for a MACE relaxation, hours for a DFT one — is why the screen exists, and why a study is priced by verifications and not by screens.

One line of physics.txt deserves a note. The Li-reference leg of this run was submitted as a relax — the campaign's verify_calculation applied to all three legs when it ran — on a one-atom bcc cell with its lattice held fixed, where a relaxation moves nothing. The pipeline now submits the reference as an scf, which is why the header line of physics.txt states the requested calculation for the two cathode legs only and leaves the reference's to that leg's own line, where this run's relax is recorded. A later run whose operator selects the same candidate, on the current release, produces — on the same cell and pseudopotentials — the same reference energy under the new name, to within the SCF convergence thresholds (the scf's own is looser than the 1e-8 Ry this run's relax converged to, a difference far below the fourth decimal of a voltage).

Limitations

  • One verified candidate. The DFT column of this report is a record of the verification mechanism, not a second ordering to compare with the first.
  • Known materials only, drawn from MP's window: every one of the 32 is an MP entry, and MACE-MP-0 was trained on MP's calculations [5]. The screen's agreement with MP is measured there — not on novel structures, even inside this chemistry, and not outside oxides and phosphates of titanium to copper; the study claims neither. Even inside the window, the hosts the screen prices are fully stripped cells, some at formal oxidation states MP's charged entries need not reach — the top-ranked candidate's host, Mn(PO₄)₂ from mp-754753_Li, puts manganese at +6 — where the potential works further from its training data.
  • Average voltage only: the full delithiation average, not a practical voltage window, and no capacity, kinetics or synthesizability.
  • The fourth leg measures a fixed-minus-free host energy difference on one MACE checkpoint, per removed Li, and never corrects either voltage. Structural applicability is unassessed for every row, including mp-756601_Li: neither a numerical value nor passing the energy ceiling certifies preservation of structure. Volume alone neither certifies nor disproves phase identity, and this report applies no volume cutoff. The historical bundle retains its original values, headers and caveats; this revision qualifies their interpretation. The difference is not a structurally validated fixed-lattice correction and is not a DFT correction.

Run it yourself

Compute one candidate in the Lab

Pick a row of the table: the Lab opens its cathode-average-voltage recipe with that structure filled in. The recipe computes one DFT voltage of the dataset's structure as fetched — single points on the lithiated cell and the Li reference, and a fixed-cell relax of the topotactically stripped host — not this run's MACE screen: a DFT look at one candidate, neither a repeat nor a replication of this run. Sign in, then request one covered calculation of this candidate under the stated DFT protocol. Approval covers all three calculations without using your monthly compute allowance, even when the estimate exceeds it. You choose separately whether to start the run. Eligibility and runner availability are checked before approval; numerical reproduction of the MACE result is not promised. Additional successful runs use ordinary monthly funding with fresh consent. A row whose stripped host has more sites than this deployment's atom cap for that relax is refused before the card, with the count and the cap named: no allowance lifts the cap.

Screen your own candidates

The same report for your own candidate list is the screening study material.codes offers.

Request access

Take the record with you

run.yaml, the table, the geometries in cif/ and the instrument identity, as the export wrote them.

Download the bundle (zip)
Repeating this run in full — the operator's notes

Repeating this run

The bundle's run.yaml is a specification the campaign engine loads after the two edits it deliberately leaves to the operator: an owner — an account on the deployment, not a fact about the run, so the export leaves it empty — and a deadline_at in the future, since this run's has passed. That specification re-runs the screen and nothing else. The verification is a third operator step outside run.yaml — campaign verify -id <run> -candidate <id>, with the candidate id the new run assigns to mp-19017 (its own export's table.csv carries it) — the same act that produced this run's one DFT row, recorded in table.csv as status selected, ledger seq 0. That step has to land while the campaign is still running: campaign verify refuses a campaign that has stopped, and a screening campaign stops at its deadline_at or at a spent ceiling, so the new run's deadline is also the window in which the operator exports the screen's table, reads the candidate id and selects; the verb also refuses a candidate that is not in status screened or carries the implausible_voltage label. The criterion is the bundle's own, printed in run.yaml's header and on this page, and quoted here whole:

Two runs are a repeat of the screen when their run.yaml are identical up to owner and deadline_at, the two fields an operator sets before create, and their instruments.txt agree in the MACE screen checkpoint, the StructureLab version, the pinned snapshots, and the geometry digest of every input (the line of a stored miss standing for its digest) and of the Li reference. The campaign id, the route and entry id of an input, and the lines a verification fills (QE applied frame keys, QE pseudo image versions) are not compared: verification is an operator step outside run.yaml. A run that differs in a compared line is a replication under that instrument, not a repeat.

Three edges mark where instruments.txt stops. The MACE key's CARRIED WEAKNESS line is the first: the MACE key is the checkpoint file, its precision and the library version, with no digest of the image that carried them, so a rebuilt image under the same checkpoint reads as a repeat where it is a replication. The QE side has the same edge and no line for it: the bundle records the pseudopotential image and the applied frame, not the pw.x version or the runner image's digest, so this record cannot tell two QE builds apart. The third edge is the geometry. For this run instruments.txt carries each input's digest, computed from the cell the screen received, but not the shard it was read from, and no digest of the Li reference — the screen's mp-135 cell was fetched on every turn and never stored. A run created on the current release stores the Li reference's cell at create as it stores the inputs', and its bundle prints the digest and the route of each — the route naming the link that answered, still not the shard. Under the criterion, then, no later run is a repeat of this one: its Li reference line carries a digest where this run's reads not recorded. A later run can still be checked against this one on the other compared lines — the input digests, the MACE checkpoint, the StructureLab version and the pinned snapshots — with the geometry of the zero unchecked. Within those limits, a later checkpoint or pseudopotential set that moves a number is read as an instrument change and not as an error in this record.

References

  1. A. Jain et al., Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1, 011002, 2013. doi:10.1063/1.4812323
  2. S. P. Ong et al., Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis, Comput. Mater. Sci. 68, 314, 2013. doi:10.1016/j.commatsci.2012.10.028
  3. A. Togo, K. Shinohara and I. Tanaka, Spglib: a software library for crystal symmetry search, Sci. Technol. Adv. Mater. Meth. 4, 2384822, 2024. doi:10.1080/27660400.2024.2384822
  4. I. Batatia, D. P. Kovács, G. N. C. Simm, C. Ortner and G. Csányi, MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields, Advances in Neural Information Processing Systems 35 (NeurIPS 2022); arXiv:2206.07697, 2022. arxiv.org/abs/2206.07697
  5. I. Batatia et al., A foundation model for atomistic materials chemistry, arXiv:2401.00096, preprint, 2023. arxiv.org/abs/2401.00096
  6. ACEsuit, MACE-MP-0b3 medium checkpoint, mace-mp-0b3-medium.model, mace-foundations, GitHub release mace_mp_0b3 (2024-12-17), 2024. github.com/ACEsuit/mace-foundations/releases/tag/mace_mp_0b3
  7. M. K. Aydinol, A. F. Kohan, G. Ceder, K. Cho and J. Joannopoulos, Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides, Phys. Rev. B 56, 1354, 1997. doi:10.1103/PhysRevB.56.1354
  8. P. Giannozzi et al., QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials, J. Phys.: Condens. Matter 21, 395502, 2009. doi:10.1088/0953-8984/21/39/395502 · free copy: arxiv.org/abs/0906.2569
  9. P. Giannozzi et al., Advanced capabilities for materials modelling with Quantum ESPRESSO, J. Phys.: Condens. Matter 29, 465901, 2017. doi:10.1088/1361-648X/aa8f79 · free copy: arxiv.org/abs/1709.10010
  10. J. P. Perdew, K. Burke and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett. 77, 3865, 1996. doi:10.1103/PhysRevLett.77.3865
  11. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys and A. P. Sutton, Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study, Phys. Rev. B 57, 1505, 1998. doi:10.1103/PhysRevB.57.1505
  12. I. Timrov, F. Aquilante, L. Binci, M. Cococcioni and N. Marzari, Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds, Phys. Rev. B 102, 235159, 2020. doi:10.1103/PhysRevB.102.235159 · free copy: arxiv.org/abs/2010.13485
  13. M. J. van Setten et al., The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table, Comput. Phys. Commun. 226, 39, 2018. doi:10.1016/j.cpc.2018.01.012 · free copy: arxiv.org/abs/1710.10138
  14. D. R. Hamann, Optimized norm-conserving Vanderbilt pseudopotentials, Phys. Rev. B 88, 085117, 2013. doi:10.1103/PhysRevB.88.085117 · free copy: arxiv.org/abs/1306.4707
  15. A. Wang et al., A framework for quantifying uncertainty in DFT energy corrections, Sci. Rep. 11, 15496, 2021. doi:10.1038/s41598-021-94550-5
  16. A. Jain et al., Formation enthalpies by mixing GGA and GGA+U calculations, Phys. Rev. B 84, 045115, 2011. doi:10.1103/PhysRevB.84.045115
  17. A. K. Padhi, K. S. Nanjundaswamy and J. B. Goodenough, Phospho-olivines as Positive-Electrode Materials for Rechargeable Lithium Batteries, J. Electrochem. Soc. 144, 1188, 1997. doi:10.1149/1.1837571

Input structures from the Materials Project (CC BY 4.0; A. Jain et al., APL Materials 1, 011002, 2013). Relaxed cells, the table, the text and the bundle by material.codes, CC BY 4.0. The MP average voltage series is not covered by this licence; its terms are those of its source: Materials Project insertion-electrode records, field average_voltage, snapshot mp-insertion-electrodes-2025-09-25 (CC BY 4.0; A. Jain et al., APL Materials 1, 011002, 2013).