WebFF is an open and extensible molecular dynamics force-field (FF) 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) [link] which supports ontology based database descriptions using XML schema.
Here are some of the main features of WebFF:
- Users interact with the repository through two main portals. The Data Exploration Portal [link] supports search for force-field data based on the curated metadata descriptors and download in a number for common formats. We will work with the user community to expand output format coverage per user requests.
- The Data Curation Portal [link] 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. Data curation requires an authorized account.
- The initial release of the repository features three integrated XML schemas:
- Class I organic force-fields in such as OPLS, Amber and CHARMM style representations
- Class II style force-fields such as CFF, PCFF, COMPASS and TEAMFF
- Coarse-Grained models at various levels of granularity
- For questions, comments and requests please contact: firstname.lastname@example.org
If you use data from WebFF in your work, we ask that you please cite the following:
- The main source or the data cited in the XML metadata
- Frederick R. Phelan Jr., Kathleen Mullin, Pablo Garcia Beltran, Gule Teri, Priyanshu Mishra and Huai Sun, “The Web Force-Field (WebFF) Project: Ontology Based Force-Field Repository for Soft Materials at Multiple Levels of Granularity,” in preparation (2018).
1.2. External Resources¶
|Materials Data Curation System (MDCS)|