Sebastian Ehlert

skala

Last released May 19, 2026

Skala Exchange Correlation Functional

skala-cuda11x

Last released May 18, 2026

Skala Exchange Correlation Functional

skala-cuda13x

Last released May 18, 2026

Skala Exchange Correlation Functional

skala-cuda12x

Last released May 18, 2026

Skala Exchange Correlation Functional

microsoft-skala

Last released May 18, 2026

Skala Exchange Correlation Functional

tblite

Last released May 16, 2026

Light-weight tight-binding framework

dftd4

Last released May 6, 2026

Python API of the DFT-D4 project

dftd3

Last released May 6, 2026

Python API of the DFT-D3 project

sphinx-ford

Last released Apr 5, 2026

Sphinx domain for Fortran with FORD bridge

tad-dftd3

Last released Mar 24, 2026

Torch autodiff DFT-D3 implementation

openorbitaloptimizer-pyscf

Last released Mar 18, 2026

Python bindings for OpenOrbitalOptimizer SCF library

mattergen

Last released Jul 23, 2025

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

Last released Dec 31, 2022

Python API for the extended tight-binding program

fpm-metadata

Last released Oct 17, 2022

Python model for the Fortran package manifest