Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Mater...
Python Materials Genomics (pymatgen) is a robust materials analysis code...
A deep learning package for many-body potential energy representation an...
NequIP is a code for building E(3)-equivariant interatomic potentials
Multidimensional data analysis
Graph Networks as a Universal Machine Learning Framework for Molecules a...
FiPy is a Finite Volume PDE solver written in Python
Data mining for materials science
Density-functional toolkit
DScribe is a python package for creating machine learning descriptors fo...
Curated list of known efforts in materials informatics = modern material...
Python for Materials Machine Learning, Materials Descriptors, Machine Le...
Cross platform, open source application for the processing, visualizatio...
Allegro is an open-source code for building highly scalable and accurate...
CALPHAD tools for designing thermodynamic models, calculating phase diag...