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janosh / matbench-discovery Public

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More geo opt metrics#167

Merged

janosh merged 9 commits intomainjanosh/matbench-discovery:mainfrom

more-geo-opt-metricsjanosh/matbench-discovery:more-geo-opt-metricsCopy head branch name to clipboard

Nov 30, 2024

Conversation Commits9 (9)Checks Files changed

Merged

More geo opt metrics#167
janosh merged 9 commits intomainfrom
more-geo-opt-metrics

Commits

Commits on Nov 28, 2024

analyze_symmetry add keywords symprec: float = 1e-2, angle_tolerance: float = -1
janosh
committed
change write_geo_opt_metrics_to_yaml to single input df with all metrics, not computing any metrics on the fly
janosh
committed
rename analyze_symmetry_changes to calc_geo_opt_metrics and calculate mean_rmsd and sym_ops_mae
janosh
committed
update update_df_geo_opt.py and eval_geo_opt.py to work with new calc_geo_opt_metrics
janosh
committed
fix test_geo_opt_metrics.py and test_structure.py
janosh
committed
add unitless comment to n_sym_ops_mae in model yamls
janosh
committed

Commits on Nov 30, 2024

add geo-opt metrics for symprec=1e-2
janosh
committed
GeoOptMetricsTable show symmetry retention for 1e-2 and 1e-5 symprec
janosh
committed
fix test_write_geo_opt_metrics_to_yaml, HeatmapTable allow per-column color scales
janosh
committed

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