(11h) Webff: A Force-Field Data Repository for Classical Molecular Dynamics (MD) Simulations at Multiple Levels of Granularity

This talk will describe WebFF, an open and extensible web-based force-field (FF) repository designed to support classical molecular dynamics (MD) calculations for organic compounds and related soft materials. The repository is built using the NIST Configurable Data Curation System (CDCS). The CDCS features a Django web-based interface, a Representational State Transfer (REST) API and a MongoDB database to support ontology based data descriptions using XML schema [1]. The initial release of the repository features four integrated XML schemas which describe different classes of force-field data. The first two are for Class I and Class II atomistic force-fields, respectively, the third accommodates coarse-grained force-fields, and the fourth encompasses data for mesoscopic models [2]. Users interact with the repository through two main portals. The Data Curation Portal supports upload of published force-field data with appropriate metadata descriptors to support provenance based data sharing. The User Portal supports search for curated force-field data based on the metadata descriptors and download in a number for common formats. New data entered into the repository can be assigned a persistent identifier in order to facilitate direct access, and the metadata descriptors enable keyword search and reference links to published articles or other websites to provide data provenance. The datasets may also include attachments. We will partner with developers to develop new schemas, curate data, develop custom exporters to support specific applications and expand force-field assignment tools. We also envision partnering with groups to stand-up other instances which can be interconnected (via the CDCS infrastructure) for federated searches and data sharing. User search, download and data curation to the site will be described and demonstrated.

References

[1] Configurable Data Curation System (CDCS), ULR=https://www.nist.gov/programs-projects/configurable-data-curation-system...

[2] WebFF-Documentation, URL=https://github.com/usnistgov/WebFF-Documentation