Density-functional toolkit
Curated list of known efforts in materials informatics = modern material...
pyiron - an integrated development environment (IDE) for computational m...
The official github mirror of the Abinit repository. We welcome bug fixe...
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Defect structure-searching employing chemically-guided bond distortions
Efficient parallel quantum chemistry DMRG in MPO formalism
Preforms De novo protein design using machine learning and PyRosetta to ...
A plugin to AiiDA for running simulations with VASP
Python framework for generating and validating pseudo potentials
RosettaDesign using PyRosetta