MatCalc

Introduction

MatCalc is a python library for calculating materials properties from the potential energy surface (PES). The PES can be from DFT or, more commonly, from machine learning interatomic potentials (MLIPs).

Calculating various materials properties can require relatively involved setup of various simulation codes. The goal of MatCalc is to provide a simplified, consistent interface to access these properties with any parameterization of the PES.

Outline

The main base class in MatCalc is PropCalc (property calculator). All PropCalc subclasses should implement a calc(structure) -> dict method that takes in a Pymatgen Structure and returns a dict of properties.

In general, PropCalc should be initialized with an ML model or ASE calculator, which is then used by either ASE, LAMMPS or some other simulation code to perform calculations of properties.