Quantum Chemical Data Now Archived

NOT READY FOR DISTRIBUTION

By Jennifer A Clark

Open Forcefield is a nonprofit that actively develops a generalized forcefield for the scientific community and develops tools to create atomistic forcefields for molecular dynamics (MD). We strongly believe in providing our tools and data freely for transparent reproducibility and alternative use. If your organization wants to direct our interest we are open to contracting with additional partners!

We now offer the quantum chemical data used to train our MD forcefields in an sqlite format, archived on Zenodo. This choice of SQLite provides our data in a format that is ubiquitous and independent of niche tools. Details of quantum chemical calculation specifications and results, as well as the molecular data are python dictionaries compressed as msgpack and compressed with zstandard. Zenodo is an open digital archive built by CERN, offering an enduring stable storage option. In addition to the expected sqlite readers, these datasets can be imported into QCArchive datasets with dataset = qcportal.load_dataset_view(filename). Of course our datasets are still conveniently available for download into such class instances using QCArchive.

We are excited to offer this alternative option and expect this to provide another convenient method for you to leverage our work. You can find our flagship datasets here:

Sage 2.0.0 GitHub, Zenodo
Sage 2.1.0 GitHub, Zenodo
Sage 2.2.0 GitHub, Zenodo
Industry Benchmark GitHub, Zenodo