alinelena / mace-mp-umap

UMAP analysis using a pretrained MACE model

Tool for generating chemiscope input file

Installation

Git clone the repo and pip install .. This will install all the required packages for the analysis. You need to install the latest version of MACE separately.

Usage

mace_mp_umap_analysis --help

Will show the relevent options.

First file is always your test system, the second file is the relaxed MP data. See link below.

Filtering flag is used as such: - exclusive will keep only those MP structures which exactly contain only those elements supplied via the -e flag. - inclusive will allows other elements in addition to those supplied via the -e flag.

Add multiple elements via multiple -e flags. E.g.

mace_mp_umap_analysis test_system.xyz universal_train_corr.xyz -e Li -e O -filtering exclusive

MP data

Download from this link: https://we.tl/t-MP4Bi4T6Ky

Data taken from Materials Project which is distributed under a Creative Commons Attribution 4.0 International License.