The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible...
Fermi quantum chemistry program
A set of tools for getting the most from your geochemical data.
Interactive browser visualizations for materials science: periodic table...
Molecular dynamics simulation software
APBS - software for biomolecular electrostatics and solvation
๐งช๐ ๐. The purpose of the panel-chemistry project is to make it really...
PDB2PQR - determining titration states, adding missing atoms, and assign...
Optimising chemical reactions using machine learning
Python wrapper for the NCI Chemical Identifier Resolver (CIR)
Periodic Table for Julians! :fire:
Chemical 2D structure editor application/applet based on the Chemistry D...
Fast and scalable uncertainty quantification for neural molecular proper...
A curated list of online chemical engineering education resources
Benchmark Suite for Machine Learning Interatomic Potentials for Materials