Data is becoming central to the computational molecular sciences community and new tools are required to compute, share, and analyze data at scale. To this end, the MolSSI QCArchive project (qcarchive.molssi.org) aims to provide a central ecosystem to manage and organize quantum chemistry data. The software ecosystem begins at abstraction layers that allow for community developed, standardized input and output formats for a variety of quantum chemistry, semiempirical, AI inference evaluators, and force field programs. The ecosystem extends up to a task distribution and database layer to manage and elastically compute millions of tasks on dozens of supercomputers simultaneously or work on a laptop depending on your computational requirements. These open-source software modules are created to work together; however, each piece has numerous uses within the general quantum chemistry regime and are used in a diversity of projects.<br/> <br/>MolSSI uses this cumulative software stack to provide a central data warehouse serving the computational molecular sciences needs in analyzing new methodologies, force field creation, AI training data, and more. As of early April, the central data repository currently contains millions of computations covering 40+ datasets found in the literature,  hundreds of torsion scans supported by the Open Force Field Initiative, and several commonly found AI training datasets. The MolSSI hosted data is multiplying rapidly and is provided free to the community; we are actively looking to engage and find new uses cases from the community.

MolSSI quantum chemistry archive project

2019 Fall National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.