Re-test CHGNet v0.3.0 #58
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migrated to pymatiz.io.df_to_svelte_table
and revert max_steps = 500 from experimenting with 2000
mv 2023-03-06-chgnet(''->-0.2.0)-wbm-IS2RE.csv.gz
rm 2023-03-04-chgnet-wbm-IS2RE.csv.gz
include slurm job id in model pred JSON files
from pymatviz.(utils->io) import save_fig
update some site figs
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Follow up commit to update some more figures: 2f4c33a. |
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v0.3.0 release hit PyPI yesterday.
CHGNet v0.3.0 achieves a noticeable performance jump over v0.2.0. Especially in$R^2$ which increased from 0.58 to 0.69. Next most pronounced was the decrease in convex hull distance MAE from 70 to 61 meV/atom.