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Modeling & computational material science

News and Updates

Projects and Programs

DFT Repositories and Informatics

Reproducibility and reuse play fundamental roles in the development of science. With the growth of computational power and tools, simulated experiments have

Publications

Software

RMCPROFILE

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

NANOP

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