An evaluation framework for machine learning models simulating high-throughput materials discovery.
MIT License
๐ฆ Package fix release. Drops unnecessary numpy>2
pin.
Full Changelog: https://github.com/janosh/matbench-discovery/compare/v1.3.0...v1.3.1
Published by janosh about 2 months ago
mace_mp_0b
by @janosh in https://github.com/janosh/matbench-discovery/pull/119
data.py
add ase_atoms_(to|from)_zip
by @janosh in https://github.com/janosh/matbench-discovery/pull/120
test_mace
and test_7net
correctly, fix pickled PatchedPhaseDiagram
and compile_wbm_test_set.py
by @CompRhys in https://github.com/janosh/matbench-discovery/pull/122
n_estimators
to model_metadata.yml
by @janosh in https://github.com/janosh/matbench-discovery/pull/115
Files
, DataFiles
and PredFiles
to be StrEnums
by @janosh in https://github.com/janosh/matbench-discovery/pull/114
Full Changelog: https://github.com/janosh/matbench-discovery/compare/v1.2.0...v1.3.0
Published by janosh 3 months ago
figs/e-form-parity-models
showing convex hull distance instead of formation energy Rยฒ in subplot titles by @janosh in https://github.com/janosh/matbench-discovery/pull/106
Key
enum to use pymatviz.enums.Key
by @janosh in https://github.com/janosh/matbench-discovery/pull/110
/models/mace
page with formation energy and raw energy parity plots by @janosh in https://github.com/janosh/matbench-discovery/pull/111
Full Changelog: https://github.com/janosh/matbench-discovery/compare/v1.1.2...v1.2.0
Published by janosh 5 months ago
wandb.Table
AssertionError
: columns argument expects list of strings or ints by @janosh in https://github.com/janosh/matbench-discovery/pull/82
pyright
pre-commit hook and fix possibly unbound variables by @janosh in https://github.com/janosh/matbench-discovery/pull/93
Full Changelog: https://github.com/janosh/matbench-discovery/compare/v1.1.1...v1.1.2
Published by janosh 9 months ago
pkg_is_editable
check in PyPI release by @janosh in https://github.com/janosh/matbench-discovery/pull/78
Full Changelog: https://github.com/janosh/matbench-discovery/compare/v1.1.0...v1.1.1
Published by janosh 9 months ago
train_mace.py
for easier reproducibility by @chiang-yuan in https://github.com/janosh/matbench-discovery/pull/52
n_structures
and n_materials
for models trained on DFT trajectories by @janosh in https://github.com/janosh/matbench-discovery/pull/60
json_to_extxyz.py
by @chiang-yuan in https://github.com/janosh/matbench-discovery/pull/61
task_id
, calc_id
, ionic_step
metadata to atoms.info by @chiang-yuan in https://github.com/janosh/matbench-discovery/pull/63
CHGNet
with new ASE FrechetCellFilter
(prev ExpCellFilter
) by @janosh in https://github.com/janosh/matbench-discovery/pull/71
FrechetCellFilter
(prev ExpCellFilter
) by @janosh in https://github.com/janosh/matbench-discovery/pull/72
StrEnums
Key
and Task
for consistent + easily updatable dataframe columns by @janosh in https://github.com/janosh/matbench-discovery/pull/74
Full Changelog: https://github.com/janosh/matbench-discovery/compare/v1.0.0...v1.1.0
Published by janosh about 1 year ago
Big thanks to @CompRhys, @pbenner and @chiang-yuan for their help getting to v1. ๐
Full Changelog: https://github.com/janosh/matbench-discovery/compare/v0.1.4...v1.0.0
Published by janosh over 1 year ago
#38
#37
#36
largest-error-scatter-select.svelte
in /si
#35
fetch_process_wbm_dataset.py
#34
compute_struct_fingerprints.py
: cannot insert material_id
, already exists #31
fetch_process_wbm_dataset.py
unnecessarily loading WBM initial structures from disk #29
2023-02-07-ppd-mp.pkl.gz
#26
#21
#19
#15
upload_to_figshare.py
and replace local data-loading with cached Figshare downloads #13
#8
Files
, DataFiles
and PredFiles
classes in matbench_discovery/data.py
#7
#43
fetch_process_wbm_dataset.py
(#34) #32
#33
compute_struct_fingerprints.py
: cannot insert material_id
, already exists (#31) #30
fetch_process_wbm_dataset.py
unnecessarily loading WBM initial structures from disk (#29) #28
#27
2023-02-07-ppd-mp.pkl.gz
(#26) #23
#20
#17
#16
#14
#14
upload_to_figshare.py
and replace local data-loading with cached Figshare downloads (#13) #10
#12
#11
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Full Changelog: https://github.com/janosh/matbench-discovery/compare/v0.1.4...v0.1.5