This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical properties from the only crystalline structure (POSCAR or CIF).
machine-learning vasp crystallography cif crystal-structure poscar materials-science ab-initio materials-informatics physical-properties random-forest-regressor mpds-api mpds-platform
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Updated
Oct 31, 2024 - HTML