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Materials

Modeling & computational material science

News and Updates

Events

Projects and Programs

Catalyst Testbed

X-ray Testbed for Breakthrough Catalyst Measurements

Ongoing
Interested in collaborating? See below What does this project do for industry? Current measurement techniques are unable to follow the reaction pathways during catalysis and are limited to observing only the end products or looking at catalysts outside of realistic reaction conditions. Our new

Microstructure-Property Tools for Structure-Property Design

Ongoing
Microstructure-level Structure-Property Tools OOF: Finite Element Analysis of Microstructures enables materials scientists calculate macroscopic properties from images of real or simulated microstructures. It reads an image, assigns material properties to features in the image, and conducts virtual

Atomistic tools for structure-property investigations

Ongoing
Interatomic Potential Repository The Interatomic Potentials Repository (IPR) provides a source for interatomic potentials (force fields), related files, and evaluation tools to help researchers obtain interatomic models and judge their quality and applicability. The files provided are of known
NIST JARVIS

JARVIS-ALIGNN, JARVIS-ALIGNN-FF

Ongoing
ALIGNN uses a line graph neural networks to include bond distances and angular information graph to incorporate finer details of atomic structure, leading to high accuracy models. While the nodes of an atomistic graph correspond to atoms and its edges correspond to bonds, the nodes of an atomistic

Publications

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