materials-science topic

CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.

pycalphad

Things that you should (and should not) do in your Materials Informatics research.

anthony-wang

Düsseldorf Advanced Material Simulation Kit (Read-only mirror)

eisenforschung

ML4Chem: Machine Learning for Chemistry and Materials

muammar

Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction

NU-CUCIS

Crystal Graph Neural Networks

Tony-Y

Predict materials properties using only the composition information!

anthony-wang

A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.

sedaoturak

Unsupervised learning of atomic scale dynamics from molecular dynamics.

txie-93

Deep and Machine Learning for Microscopy

pycroscopy