Undergraduate
WebFF is an open and extensible repository for Molecular Dynamics (MD) force-field (FF) data, designed to support the Materials Genome Initiative (MGI) for organic compounds and related soft materials. The repository is built using the NIST Configurable Data Curation System (CDCS) which supports ontology-based database descriptions using XML schema. The student will work with the PI in the Materials Science & Engineering Division (MML/MSED) and representatives in the Information Systems Group of the Software and Systems Division (ITL/SSD) to finish development and testing of the WebFF repository. The work will mainly be carried out remotely via the NIST VPN to a student computer in the Polymer Building which has the necessary setup and software tools; further, the student will be required for on campus work meetings with ITL collaborators a few times per month (flexible).
WebFF Molecular Dynamics (MD) Force-Field Repository: Programming and Data Testing
- Seeking an Undergraduate Computer Science major with passing grades,
- Or Undergraduate STEM major with some programming experience and passing grades;
- Familiarity and experience with Python programming language necessary;
- Familiarity and experience with XML data desirable;
- Familiarity and experience with Microsoft Excel desirable;
- Software or web-based project development experience desirable.
Key responsibilities will include one or more of the sub-tasks below (project status dependent):
- Refinement of XML schemas (.xsd) which describe FF data (not primary role),
- Design and refinement of Excel data templates (.xlsx) for curating FF data,
- Development of Python code which transforms FF data to XML format (.xml),
- Development of Python code which exports repository data (XML) in common MD formats,
- Development of XSLT code which transforms repository data (XML) to human readable formats,
- Assist in customization of the website (html page edits and data exporter development),
- Assist in curating FF data for the repository,
- Assist in testing and debug of data import and data export functions,
- Assist in developing documentation (not primary role).