materials-informatics topic
molecular-vae
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
SMACT
Python package to aid materials design and informatics
mat_discover
A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
xtal2png
Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
awesome-textmining-materials-science
Collection of papers on text mining for materials science
pymatviz
A toolkit for visualizations in materials informatics.
tilde
Materials informatics framework for ab initio data repositories
ShakeNBreak
Defect structure-searching employing chemically-guided bond distortions
SMILES-X
Autonomous characterization of molecular compounds from small datasets without descriptors
masci-tools
Post-processing toolkit for electronic structure calculations