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Atsushi Togo 5146070780 Update pypolymlp example 2025-01-13 16:19:45 +09:00
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BORN Add document for pypolymlp interface 2024-09-19 16:14:53 +09:00
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README.md Update pypolymlp example 2025-01-13 16:19:45 +09:00
make_phono3py_params.py Update pypolymlp example 2025-01-13 16:19:45 +09:00
phono3py_disp.yaml.xz Add document for pypolymlp interface 2024-09-19 16:14:53 +09:00

README.md

Example to create force constants using MLPs by pypolymlp

This is an example to follow the documentation https://phonopy.github.io/phono3py/pypolymlp.html. phono3py_params.yaml can be also generated by

% python make_phono3py_params.py ../NaCl-rd/phono3py_params_NaCl.yaml.xz