U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Materials

Modeling & computational material science

News and Updates

Projects and Programs

NIST JARVIS

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

An autonomous design algorithm to experimentally realize three-dimensionally isotropic auxetic network structures without compromising density

Author(s)
Meng Shen, Marcos Reyes-Martinez, Ami Ahure Powell, Mark Iadicola, Abhishek Sharma, Fabian Byléhn, Nidhi Pashine, Edwin P. Chan, Christopher Soles, Heinrich Jaeger, Juan de Pablo
Auxetic materials have a negative Poisson's ratio and are of significant interest in applications that include impact mitigation, membrane separations and

Single-electron states of phosphorus-atom arrays in silicon

Author(s)
Maicol Ochoa, Keyi Liu, Michał Zieliński, Garnett W. Bryant
We characterize the single-electron energies and the wavefunction structure of arrays with two, three, and four phosphorus atoms in silicon by implementing

Software

The measured and calculated RIXS maps at the oxygen K edge of lithium peroxide

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