materials-design topic

Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.

ncfrey

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

ncfrey

Curated list of known efforts in materials informatics = modern materials science

tilde-lab

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

lukasturcani

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

SUNCAT-Center

Julia package to compute trap-assisted electron and hole capture in semiconductors

WMD-group

Python package to aid materials design and informatics

WMD-group

Defect structure-searching employing chemically-guided bond distortions

SMTG-Bham

Materials Design by Monte Carlo Tree Search

tsudalab

Python package to interact with high-dimensional representations of the chemical elements

WMD-group