In this talk, we will describe WebFF, an open and extensible force-field repository, designed to support the Materials Genome Initiative (MGI) for organic and related 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 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. New datasets may be curated interactively or using a python based toolset to upload large datasets en masse. 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 will feature two integrated XML schemas. The first schema supports Class I organic force-fields in such as OPLS, Amber and CHARMM style representations. The seconds supports Class II style force-fields such as CFF, PCFF, COMPASS and TEAMFF. The methods, requirements and goals of force-field data sharing, and the plan for extending the initial repository to include other classes of force-field data (e.g., united atom and coarse-grained models) will also be described.

WebFF: Ontology based force-field repository for organic and soft materials

254th National Meeting (2017)

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