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GRACE-1L/2L-OAM models#202

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janosh merged 17 commits intojanosh:mainjanosh/matbench-discovery:mainfrom

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Feb 7, 2025

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Commits on Feb 6, 2025

• update prediction scripts

  

  Yury Lysogorskiy

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• bugfix join_grace_preds.py

  

  Yury Lysogorskiy

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• join_grace_preds.py save relaxed structures

  

  Yury Lysogorskiy

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• add GRACE-OAM's yaml files

  

  Yury Lysogorskiy

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• upd grace-1L/2L-OAM.yml

  

  Yury Lysogorskiy

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Commits on Feb 7, 2025

• tweak test_grace_discovery.py + join_grace_preds.py

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  janosh

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• update GRACE model YAML files with pred_file paths and pr_url

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• rename metrics.geo_opt.pred_col to struct_col in model YAML files

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• analyze_geo_opt.py add CLI

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• add discovery metrics to grace-1L-oam.yml and grace-2L-oam.yml

  janosh

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• calc both MP-corrected and uncorrected e_form_per_atom in models/grace/join_grace_preds.py

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• contributing.md update recommended model artifact names

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• add parallel processing to analyze_geo_opt.py and improve error handling

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• add geo_opt metrics to GRACE Omat L1+L2 model YAMLs

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• fix test_pred_vs_ref_struct_symmetry_with_structures

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