9 projects
poraque
For electronic structure calculations
carcara
For on-the-fly active learning of interatomic potentials.
oncapintada
For the investigation of alloys
plusu
PLUSU: A Python library to automate the calculation of Hubbard U via the linear response method. Streamline your DFT+U workflows with robust parameter extraction and self-consistent solvers.
blendpy
Blendpy is a computational toolkit for investigating thermodynamic models of alloys using first-principles calculations.
sauva
Sauva
quasigraph
quasigraph: Chemical and Geometric Descriptor Toolkit for Machine Learning Models.
fastatoms
fastatoms
fastelectrons
Electronic structure calculations for molecules and solids.
