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Modeling & computational material science

News and Updates

Projects and Programs

JARVIS-ALIGNN, JARVIS-ALIGNN-FF

Ongoing
Our Atomistic Line Graph Neural Network (ALIGNN) models are designed to predict atomistic properties with high accuracy. They can successfully predict single

Publications

Multi-code Benchmark on Ti K-edge X-ray Absorption Spectra of Ti-O Compounds

Author(s)
Fanchen Meng, Benedikt Maurer, Fabian Peschel, Sencer Selcuk, Xiaohui Qu, Mark S Hybertsen, Christian Vorwerk, Claudia Draxl, John Vinson, Deyu Lu
X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First

Flexible formulation of value for experiment interpretation and design

Author(s)
Matthew Carbone, Hyeong Jin Kim, Chandima Fernando, Shinjae Yoo, Daniel Olds, Howie Joress, Brian DeCost, Bruce D. Ravel, Yugang Zhang, Phillip Michael Maffettone
The challenge of optimal design of experiments pervades materials science, physics, chemistry, and biology. Bayesian optimization has been used to address this

Software

OCEAN

OCEAN is a versatile package for calculating both optical/UV and core-edge spectroscopy. It is a first-principles code based on both ground-state density

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