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"Computational material science tools have revolutionized the evaluation of neutron thermal scattering laws.  All of the new thermal scattering laws including in the new US national ENDF/B-VIII.0 nuclear data library were developed using DFT or MD simulations.  The vast majority were developed by MedeA users using VASP, PHONON, and LAMMPS."

-Michael L. Zerkle, Ph.D.

Senior Advisor, Reactor Physics Methods Development, Naval Nuclear Laboratory

Publications

Machine-learned interatomic potentials: Recent developments and prospective applications

2023

Volker Eyert, Jonathan Wormald, William A. Curtin, and Erich Wimmer

Polyvalent machine-learned potential for cobalt: From bulk to nanoparticles

2024

Marthe Bideault, Jérome Creuze, Ryoji Asahi and Erich Wimmer

2022

A.A. Orlov, A. Valtz, C. Coquelet, X. Rozanska, E. Wimmer, G. Marcou, D. Horvath, B. Poulain, A. Varnek, F. de Meyer

2022

Aidan P. Thompson, H. Metin Aktulga, Richard Berger, Dan S.Bolintineanu, W. Michael Brown, Paul S. Crozier, Pieter J.in 't Veld, Axel Kohlmeyer, Stan G.Moore, Trung Dac Nguyen, Ray Shan, Mark J. Stevens, JulienTranchida, ChristianTrott, Steven J. Plimpton

2022

Marianna Yiannourakou, Xavier Rozanska, Benoit Minisini, Frédérick de Meyer

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