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maurergroup / deltascf-aims

An application to automate core level spectroscopy simulations in FHI-aims

Python 6 1 Updated Mar 23, 2026

atomistic-machine-learning / schnetpack-gschnet

G-SchNet extension for SchNetPack

Python 63 11 Updated Nov 13, 2025

Honza-R / NCIAtlas

Computational chemistry benchmark data sets for non-covalent interactions

29 4 Updated Jan 13, 2025