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

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 calculators
configurations - functionalities for constructing bulk configurations and configurations with defects
mlip_utils - some convenience functions for using MLIP-2 and MLIP-4 functionalities through Python
properties - functions for computing properties like lattice constants, elastic constants, or defect energies

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