New prototype.py module with moyopy-powered AFLOW-style proto-structure labeling
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- rename analyze_symmetry() to get_sym_info_from_structs() - also split corresponding unit tests
…FLOW-style protostructure labels - replace aviary's get_protostructure_label_from_spglib with matbench_discovery.structure.prototype.get_protostructure_label in data/mp/get_mp_energies.py and data/wbm/compile_wbm_test_set.py - add test cases for prototype structure labeling - update 2023-01-10 mp-energies.csv.gz with moyo-based prototype labels (~50k out of 154k still missing where label generation failed so also keeping the original spglib labels for now)
- publication-ready x/y axis labels - prefix MAE and R^2 metrics with point count N - decrease figure size for better readability
CompRhys
reviewed
Feb 2, 2025
CompRhys
reviewed
Feb 2, 2025
Co-authored-by: Rhys Goodall <rhys.goodall@outlook.com>
CompRhys
reviewed
Feb 2, 2025
CompRhys
reviewed
Feb 2, 2025
CompRhys
reviewed
Feb 2, 2025
CompRhys
reviewed
Feb 2, 2025
Co-authored-by: Rhys Goodall <rhys.goodall@outlook.com>
- add test case for ASE Atoms input
…in favor of MoyoDataset.pearson_symbol
- Modify corresponding test cases to use pr_url instead of url - clean up --models arg parsing in upload_model_preds_to_figshare.py and analyze_geo_opt.py
CompRhys
reviewed
Feb 9, 2025
janosh
added
analysis
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see related PR CompRhys/aviary#96 where a rougher version of this code started. ported here partially because
aviaryis not on PyPI and so cannot be depended on inpyproject.tomlwhen making package releases.get_mp_energies.pyandcompile_wbm_test_set.pyfromaviaryget_protostructure_label_from_spglibtomoyopy-poweredmatbench_discovery.structure.prototype.get_protostructure_labelwbm-summary.csv.gzonce failures figured outget_protostructure_label(wyckoff-position-multiplicities|wyckoff-relabelings).yaml.gzdata files for Wyckoff position multiplicities and relabelings