NOTICE: Due to a lapse in annual appropriations, most of this website is not being updated. Learn more.
Form submissions will still be accepted but will not receive responses at this time. Sections of this site for programs using non-appropriated funds (such as NVLAP) or those that are excepted from the shutdown (such as CHIPS and NVD) will continue to be updated.
An official website of the United States government
Here’s how you know
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.
Unified graph neural network force-field for the periodic table: solid state applications
Published
Author(s)
Kamal Choudhary, Brian DeCost, Lily Major, Keith Butler, Jeyan Thiyagalingam, Francesca Tavazza
Abstract
Classical force fields (FFs) based on machine learning (ML) methods show great potential for large scale simulations of solids. MLFFs have hitherto largely been designed and fitted for specific systems and are not usually transferable to chemistries beyond the specific training set. We develop a unified atomisitic line graph neural network-based FF (ALIGNN-FF) that can model both structurally and chemically diverse solids with any combination of 89 elements from the periodic table. To train the ALIGNN-FF model, we use the JARVIS-DFT dataset which contains around 75,000 materials and 4 million energy-force entries, out of which 307,113 are used in the training. We demonstrate the applicability of this method for fast optimization of atomic structures in the crystallography open database and by predicting accurate crystal structures using a genetic algorithm for alloys.
Choudhary, K.
, DeCost, B.
, Major, L.
, Butler, K.
, Thiyagalingam, J.
and Tavazza, F.
(2023),
Unified graph neural network force-field for the periodic table: solid state applications, Digital Discovery, [online], https://doi.org/10.1039/D2DD00096B, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=935367
(Accessed October 8, 2025)