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janosh
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matbench-discovery
An evaluation framework for machine learning models simulating high-throughput materials discovery.
https://matbench-discovery.materialsproject.org
MIT License
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Refactor `Files`, `DataFiles` and `PredFiles` to be `StrEnums`
#114
janosh
closed
4 months ago
0
Update MACE readme
#113
CompRhys
closed
4 months ago
0
add SevenNet to Matbench Discovery leaderboard
#112
YutackPark
closed
4 months ago
9
Add new `/models/mace` page with formation energy and raw energy parity plots
#111
janosh
closed
4 months ago
0
Migrate `Key` enum to use `pymatviz.enums.Key`
#110
janosh
closed
4 months ago
0
[pre-commit.ci] pre-commit autoupdate
#109
pre-commit-ci[bot]
closed
4 months ago
0
Are non-python-based models allowed
#108
lprekon
closed
4 months ago
2
fix: CHGNet MPTrj training set now published and widely used.
#107
CompRhys
closed
5 months ago
0
Fix `figs/e-form-parity-models` showing convex hull distance instead of formation energy R² in subplot titles
#106
janosh
closed
5 months ago
0
fix: changes to wrenformer test script
#105
CompRhys
closed
5 months ago
0
Add MatterSim predictions
#104
yanghan-microsoft
closed
5 months ago
1
How to calculate the MAE of the submitted files
#103
lamthuy
closed
2 months ago
4
[pre-commit.ci] pre-commit autoupdate
#102
pre-commit-ci[bot]
closed
7 months ago
0
add ChargE3Net to leaderboard
#101
nmz787-intel
closed
4 months ago
2
Add `pyright` pre-commit hook and fix possibly unbound variables
#93
janosh
closed
9 months ago
0
Fix landing page vs model page metrics mismatch
#92
janosh
closed
9 months ago
0
Inconsistency in GNoME's F1 Scores on Matbench
#91
shrshr111
closed
9 months ago
1
Fill 3% missing MACE preds
#90
janosh
closed
9 months ago
0
doc: add prototype description
#89
CompRhys
closed
9 months ago
0
Rough solution to recreating plots for unique proto set
#88
CompRhys
closed
9 months ago
0
Pass preds rather than err to v-plots
#87
CompRhys
closed
9 months ago
0
Extend model metadata schema
#86
janosh
closed
9 months ago
0
Model metadata schema validation
#85
janosh
closed
10 months ago
0
Add GNoME model
#84
janosh
closed
10 months ago
0
Fix test scripts raising `wandb.Table` `AssertionError`: columns argument expects list of strings or ints
#82
janosh
closed
10 months ago
0
df_wbm has wrong index column name type for wandb.Table
#81
pbenner
closed
9 months ago
2
Fix failing `pkg_is_editable` check in PyPI release
#78
janosh
closed
10 months ago
0
MIssing `"direct_url.json"` causes `JSONDecodeError`: Expecting value: line 1 column 1 (char 0)
#77
janosh
closed
10 months ago
0
Add metrics analysis excluding WBM materials with duplicate/MP-matching structure prototype
#75
janosh
closed
10 months ago
0
Define `StrEnums` `Key` and `Task` for consistent + easily updatable dataframe columns
#74
janosh
closed
10 months ago
0
[pre-commit.ci] pre-commit autoupdate
#73
pre-commit-ci[bot]
closed
10 months ago
0
Rerun M3GNet with new ASE `FrechetCellFilter` (prev `ExpCellFilter`)
#72
janosh
closed
11 months ago
0
Rerun `CHGNet` with new ASE `FrechetCellFilter` (prev `ExpCellFilter`)
#71
janosh
closed
11 months ago
0
Add flags to CHGNet and MACE test scripts to run in static mode (no relaxation)
#70
janosh
closed
11 months ago
0
Different training size for benchmarking
#68
knc6
closed
12 months ago
2
Mismatching fingerprint paths
#67
pbenner
closed
1 year ago
1
fetch_process_wbm_dataset.py: bad JSON file checksum
#66
pbenner
closed
1 year ago
1
UMAP visualization of MP and WBM data
#65
pbenner
closed
1 year ago
0
More extensive MP/WBM data analysis for site and SI
#64
janosh
closed
1 year ago
0
add `task_id`, `calc_id`, `ionic_step` metadata to atoms.info
#63
chiang-yuan
closed
1 year ago
0
add mptrj statistics plotting script
#62
chiang-yuan
closed
1 year ago
2
Fix missing stress unit conversion (kBar->eV/A^3) in `json_to_extxyz.py`
#61
chiang-yuan
closed
1 year ago
0
Make distinction between training set `n_structures` and `n_materials` for models trained on DFT trajectories
#60
janosh
closed
1 year ago
0
Update figures to latest MACE checkpoint
#59
janosh
closed
1 year ago
0
Re-test CHGNet v0.3.0
#58
janosh
closed
1 year ago
1
[pre-commit.ci] pre-commit autoupdate
#57
pre-commit-ci[bot]
closed
1 year ago
0
Define `join_slurm_job_array_results()` and `apply_mp_2020_corrections_to_ml_struct()` helper functions
#56
janosh
closed
1 year ago
1
dead link in contributing
#55
bkmi
closed
1 year ago
1
Update MACE results
#54
janosh
closed
1 year ago
0
Pytorch module and virtual environment usage
#53
chiang-yuan
closed
1 year ago
6
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