Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022

Modeling and Crystallographic Utilities

A repository for tutorials and FAQ's about LigParGen

🦄 Scientific journal and sci-fi themed color palettes for ggplot2

ANI-1 neural net potential with python interface (ASE)

PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+

Quantum Solid and Molecular Embedding

Draws chemicals in Blender using common input formats (smiles, molfiles, cif files, etc.)