Data
All our datasets are available on GitHub or on QCArchive. We are currently working on sharing our datasets used in force field optimization and benchmarking in a more systematic way. In the meantime, please refer to the links below or contact us if you have any questions!
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.
MiniDrugBank
This repository tracks the creation and evolution of the MiniDrugBank Molecule set, filtered from DrugBank Release Version 5.0.1.