materialsvirtuallab/matcalc

A python library for calculating materials properties from the PES

MatCalc

Docs

materialsvirtuallab.github.io/matcalc

Introduction

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

Calculating material properties often requires involved setups 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(pymatgen.Structure) -> dict method that returns a dictionary 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.

Cite matcalc

If you use matcalc in your research, see citation.cff or the GitHub sidebar for a BibTeX and APA citation.