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Modeling & computational material science

News and Updates

NIST AI System Discovers New Material

When the words “artificial intelligence” (AI) come to mind, your first thoughts may be of super-smart computers, or robots that perform tasks without needing

Projects and Programs

JARVIS-ML

JARVIS-ML is a repository of machine learning (ML) model parameters, descriptors, and ML related input and target data. JARVIS-ML is a part of the NIST-JARVIS

Publications

Software

NANOP

This software package implements functions to simulate spherical, ellipsoid and cubic polyatomic nanoparticles with arbitrary crystal structures and to

RMCPROFILE

RMCProfile is a free software package (developed as a collaborative effort between scientists at several institutions including NIST), that can fit