Stars
A convenient interface to xtb (and CREST) in Avogadro 2
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Simple script (implemented in Python and Bash) using the PUG REST API to automatically get compounds and compound information from the PubChem database, based on readily available input data.
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
Mindless molecule generator in a Python package.
Accelerate 2024 Workshop on Bayesian Optimization Recipes With BayBE
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
Massively parallel implementation for the approximate computation of inverse p-th roots of large sparse matrices
An introduction to PyTorch and PyTorch Geometric created for the SPP 2363.
Driver to combine dftd4 and minpack/nlopt for damping parameter optimization
Semiempirical Extended Tight-Binding Program Package