Stars
List of Molecular and Material design using Generative AI and Deep Learning
A unified framework for machine learning collective variables for enhanced sampling simulations
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Quantum chemistry program executor and IO standardizer (QCSchema).
A client interface to the QCArchive Project (read-only image of QCFractal)
A distributed compute and database platform for quantum chemistry.
A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
A physical property evaluation toolkit from the Open Forcefield Consortium.
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
A primer on software development best practices for computational chemistry
An open library for the analysis of molecular dynamics trajectories
OpenMM is a toolkit for molecular simulation using high performance GPU code.
An open set of tools for automating tasks relating to small molecules
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
A simple tool for testing ipython notebooks (.ipynb) files