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This project forked from sekocha/pypolymlp
Generator of polynomial machine learning potentials
Home Page: https://sekocha.github.io
License: BSD 3-Clause "New" or "Revised" License
C++ 91.35%
Python 8.52%
C 0.08%
CMake 0.05%
pypolymlp's Introduction
A generator of polynomial machine learning potentials
Polynomial machine learning potentials
Required libraries and python modules
- python >= 3.9
- numpy
- scipy
- pyyaml
- setuptools
- eigen3
- pybind11
- openmp (recommended)
- phonopy (if using phonon datasets and/or computing force constants)
- phono3py (if using phonon datasets and/or computing force constants)
- symfc (if computing force constants)
- spglib (optional)
- joblib (optional)
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