Modeling & computational material science

News and Updates

Side-by-side photos show twin brothers posing with arms crossed in lab or office settings.

Spotlight: Two Brothers, One Passion for Mechanical Engineering

September 20, 2022

This is a tale of two brothers who both found a passion for mechanical engineering research, separated to pursue their own interests in graduate school, and

Illustrated cube has crystal framework in gray with red balls interspersed in the open spaces.

To Remove CO₂ From the Atmosphere, Imagine the Possibilities

August 24, 2022

Computer simulation methods from NIST help speed up the search for carbon capture materials.

Race Logic: Novel Circuitry Solves a Myriad of Computationally Intensive Problems With a Minimum of Energy

May 11, 2021

From the branching pattern of leaf veins to the variety of interconnected pathways that spread the coronavirus, nature thrives on networks — grids that link the

Events

2024 Artificial Intelligence for Materials Science (AIMS) Workshop

Wed, Jul 17 - Thu, Jul 18 2024

As a part of the JARVIS workshop series, NIST is sponsoring the 5th Artificial Intelligence for Materials Science (AIMS)

Projects and Programs

X-ray Testbed for Breakthrough Catalyst Measurements

Ongoing

NIST’s Material Measurement Laboratory and Physical Measurement Laboratory are developing a first-of-kind X-ray testbed for operando monitoring of catalytic

Microstructure-Property Tools for Structure-Property Design

Ongoing

Computational materials design requires a variety of tools to model processing-structure-property relationships across a range of time and length scales. This

Atomistic tools for structure-property investigations

Ongoing

This project provides and develops novel computational infrastructure (i.e. data archives, open-source codes, APIs) that support the design, execution, and

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

Single-electron states of phosphorus-atom arrays in silicon

May 8, 2024

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

Autonomous cementitious materials formulation for critical infrastructure repair

January 17, 2024

Author(s)

Howie Joress, Rachel Cook, Austin McDannald, Mark Kozdras, Jason hattrick-simpers, Aron Newman, Scott Jones

Despite the long history of cement and concrete, there are still large gaps in fundamental knowledge of their properties development. The dire need for improved

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

January 11, 2024

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

Structure-Aware GNN-Based Deep Transfer Learning Framework For Enhanced Predictive Analytics On Small Materials Data

January 2, 2024

Author(s)

Vishu Gupta, Kamal Choudhary, Brian DeCost, Francesca Tavazza, Carelyn E. Campbell, Wei-keng Liao, Alok Choudhary, Ankit Agrawal

Modern data mining methods have been demonstrated to be effective tools to comprehend and predict materials properties. An essential component in the process of

Modeling & computational material science

News and Updates

Spotlight: Two Brothers, One Passion for Mechanical Engineering

To Remove CO₂ From the Atmosphere, Imagine the Possibilities

Race Logic: Novel Circuitry Solves a Myriad of Computationally Intensive Problems With a Minimum of Energy

Events

2024 Artificial Intelligence for Materials Science (AIMS) Workshop

Projects and Programs

X-ray Testbed for Breakthrough Catalyst Measurements

Microstructure-Property Tools for Structure-Property Design

Atomistic tools for structure-property investigations

JARVIS-ALIGNN, JARVIS-ALIGNN-FF

Publications

Single-electron states of phosphorus-atom arrays in silicon

Autonomous cementitious materials formulation for critical infrastructure repair

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

Structure-Aware GNN-Based Deep Transfer Learning Framework For Enhanced Predictive Analytics On Small Materials Data

Software

OCEAN

GSAS_USE (Bayesian Statistics Approach to Accounting for Unknown Systematic Errors)

NANOP

BBEST Bayesian Estimation of Incoherent Neutron Scattering Backgrounds