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PROJECTS/PROGRAMS

Markup Tools and Workflow

Developing a Materials Innovation Infrastructure

Ongoing
Phase Field Community Hub ( PFHub) and Benchmarks The Phase Field Community Hub provides a framework that supports phase field practitioners and code developers participating in an effort to improve quality assurance for phase field codes. The main thrust of this effort is the generation of a set of

Automation for Atomistic Simulation

Ongoing
In computational materials science, many problems require the execution of numerous parallel simulation tasks on High Performance Computing (HPC) resources. Often a single published data point is the result of several parallel tasks executed in a specific sequence. Despite the continual improvement

Facilitating the Development of Modular Data Models in Materials Science

Ongoing
Development of Data Models This project is convening experts with the goal of developing foundational data types and domain-specific data models to address common modeling, synthesis and measurement techniques. The existence of such data models will facilitate the adoption of the Materials Data

NIST Materials-focused Empirical Potentials Repositories and Efforts

Ongoing
SOFT MATTER WebFF: Force-field repository for organic and soft materials Frederick R. Phelan Jr., 1 and Huai Sun 2 1Materials Science and Engineering Division, NIST, Gaithersburg, MD 20899 2Aeon Technology Inc. and School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University