From bc427ff14ded251b7363244b05750aa39e541641 Mon Sep 17 00:00:00 2001 From: Shyue Ping Ong Date: Tue, 25 Jul 2023 06:51:31 -0700 Subject: [PATCH] More doc improvement. --- README.md | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 2acd089..d55a311 100644 --- a/README.md +++ b/README.md @@ -1,11 +1,13 @@ # Introduction -MatCalc is a python library for calculating materials properties using machine learning interatomic potentials. +MatCalc is a python library for calculating materials properties using 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 interface to access these properties with any MLIP. # 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 a model, which is then used by either ASE or LAMMPS or some -other simulation code to perform calculations 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.