Pythonic construction of machine-learning potentials
Project description
Introduction
This package contains helper functions for constructing and working with machine-learning interatomic potentials.
Installation
pip install git+https://gitlab.com/mhodapp/mlippykit.git
Description
A short description of the contents of each folder is given below:
main folder- contains some configuration sampling algorithms for constructing training sets for random alloys that have been developed in Hodapp & Shapeev (2021)ase_calculators- wrappers for ASE calculatorsconfigurations- functionalities for constructing bulk configurations and configurations with defectsmlip_utils- some convenience functions for using MLIP-2 and MLIP-4 functionalities through Pythonproperties- functions for computing properties like lattice constants, elastic constants, or defect energies
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