open force field

An open and collaborative approach to better force fields


Quantum chemistry data

The Open Force Field Initiative uses QCArchive infrastructure to compute, store and access quantum chemistry data. Our data generation and submission scripts, primarily contributed to by Jessica Maat and Hyesu Jang, are available here.

Physical properties

We are using NIST ThermoML archive to access condensed phase physical properties of various compounds included in our force field optimization and benchmarking. The utilities for automated selection and curation of these datasets are available as a part of OpenFF Evaluator, developed by Simon Boothroyd.

An older version of selected physical properties datasets can be found here.

Protein-ligand free energies

Our protein-ligand benchmarking dataset, curated by David Hahn, for calculating binding free energies can be accessed here.


This repository tracks the creation and evolution of the MiniDrugBank Molecule set, filtered from DrugBank Release Version 5.0.1.