Release v1.1.0 · janosh/matbench-discovery

What's Changed

Update MACE results by @janosh in #54
Add train_mace.py for easier reproducibility by @chiang-yuan in #52
Re-test CHGNet v0.3.0 by @janosh in #58
Update figures to latest MACE checkpoint by @janosh in #59
Make distinction between training set n_structures and n_materials for models trained on DFT trajectories by @janosh in #60
Fix missing stress unit conversion (kBar->eV/A^3) in json_to_extxyz.py by @chiang-yuan in #61
add task_id, calc_id, ionic_step metadata to atoms.info by @chiang-yuan in #63
More extensive MP/WBM data analysis for site and SI by @janosh in #64
UMAP visualization of MP and WBM data by @pbenner in #65
Add flags to CHGNet and MACE test scripts to run in static mode (no relaxation) by @janosh in #70
Rerun CHGNet with new ASE FrechetCellFilter (prev ExpCellFilter) by @janosh in #71
Rerun M3GNet with new ASE FrechetCellFilter (prev ExpCellFilter) by @janosh in #72
Define StrEnums Key and Task for consistent + easily updatable dataframe columns by @janosh in #74
Add metrics analysis excluding WBM materials with duplicate/MP-matching structure prototype by @janosh in #75

Full Changelog: v1.0.0...v1.1.0