computational-materials-science topic
quantum-mobile
A Virtual Machine for computational materials science
LobsterPy
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry
quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
doped
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-frien...
ThermoParser
A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
masci-tools
Post-processing toolkit for electronic structure calculations
quantum-mechanics
A collection of interactive notebooks to explain concepts of quantum mechanics and related topics
best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
easyunfold
Band structure unfolding made easy!
chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov