Update-2 #5
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Update-2 #5
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This pull request introduces changes including the addition of a new nearest-neighbor finder type, optimization of oxidation state handling. A example script for generating species data and features for CCTM.
Enhancements to
analysis/crystal.py:CutOffDictNNas a new nearest-neighbor finder type, enabling customizable cutoff dictionaries for neighbor determination. (analysis/crystal.py, [1] [2] [3]analysis/crystal.py, [1] [2]New scripts for species data and feature extraction:
analysis/test_CCTM/CCTM_species.pyto generate species data, including oxidation states, bond dissociation enthalpies, and reduction potentials. (analysis/test_CCTM/CCTM_species.py, analysis/test_CCTM/CCTM_species.pyR1-R81)analysis/test_CCTM/script_CCTM.pyto compute and save features such as summed bond dissociation enthalpies and maximum reduction potentials for various environments. (analysis/test_CCTM/script_CCTM.py, analysis/test_CCTM/script_CCTM.pyR1-R165)Data output:
features_sumEb_and_maxVr.csv, containing precomputed features for crystal environments, including species counts, summed enthalpies, and reduction potentials. (analysis/test_CCTM/features_sumEb_and_maxVr.csv, analysis/test_CCTM/features_sumEb_and_maxVr.csvR1-R16)