11 projects
skala
Skala Exchange Correlation Functional
microsoft-skala
Skala Exchange Correlation Functional
sphinx-ford
Sphinx domain for Fortran with FORD bridge
dftd3
Python API of the DFT-D3 project
dftd4
Python API of the DFT-D4 project
tad-dftd3
Torch autodiff DFT-D3 implementation
openorbitaloptimizer-pyscf
Python bindings for OpenOrbitalOptimizer SCF library
tblite
Light-weight tight-binding framework
mattergen
MatterGen is a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property constraints.
xtb
Python API for the extended tight-binding program
fpm-metadata
Python model for the Fortran package manifest
