This talk will describe WebFF, an open and extensible force-field repository, designed to support the Materials Genome Initiative (MGI) for soft materials. The repository is built using the NIST Materials Data Curation System (MDCS). The MDCS has a web-based interface built on top of the RESTful API (Python) and a NoSQL database system to support ontology based database descriptions using XML schema. 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. The initial release of the repository features three integrated XML schemas: the first two are for Class I and Class II organic, atomistic force-fields, respectively, and the third accommodates a wide range of coarse-grained force-field data. WebFF offers authors and developers a means to make their data publicly shareable in a manner that should play well with publishers. New datasets may be curated interactively or using our Python based toolset to upload large datasets en masse. New data entered into the repository will be assigned a DOI in order to facilitate direct access, and the metadata descriptors enable direct links to published articles to provide data provenance. The datasets may also include attachments, provided that they do not violate copyright agreements. User search, download and data curation to the site will be described and demonstrated. Further details of the repository and descriptions of the XML schemas may be found in the WebFF Reference Manual (URL: https://webff-documentation.readthedocs.io/en/latest/index.html) and on GitHub (URL: https://github.com/usnistgov/WebFF-Documentation).

Web Force-Field (WebFF) repository: Molecular dynamics force-field data for soft materials at multiple levels of granularity

2019 Spring National Meeting

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