Bayesian force fields from active learning for simulation of inter-dimensional transformation of stanene

by Yu Xie, Jonathan Vandermause, Lixin Sun, Andrea Cepellotti, Boris Kozinsky
Published 2021-03-01

Enhanced thermoelectric properties of n-type NbCoSn half-Heusler by improving phase purity

by Ran He, Lihong Huang, Yumei Wang, Georgy Samsonidze, Boris Kozinsky, Qinyong Zhang, Zhifeng Ren
Published 2016-10-01

Accurate and scalable graph neural network force field and molecular dynamics with direct force architecture

by Cheol Woo Park, Mordechai Kornbluth, Jonathan Vandermause, Chris Wolverton, Boris Kozinsky, Jonathan P. Mailoa
Published 2021-05-01

Role of solvent-anion charge transfer in oxidative degradation of battery electrolytes

by Eric R. Fadel, Francesco Faglioni, Georgy Samsonidze, Nicola Molinari, Boris V. Merinov, William A. Goddard III, Jeffrey C. Grossman, Jonathan P. Mailoa, Boris Kozinsky
Published 2019-07-01

OPTIMADE, an API for exchanging materials data

by Casper W. Andersen, Rickard Armiento, Evgeny Blokhin, Gareth J. Conduit, Shyam Dwaraknath, Matthew L. Evans, Ádám Fekete, Abhijith Gopakumar, Saulius Gražulis, Andrius Merkys, Fawzi Mohamed, Corey Oses, Giovanni Pizzi, Gian-Marco Rignanese, Markus Scheidgen, Leopold Talirz, Cormac Toher, Donald Winston, Rossella Aversa, Kamal Choudhary, Pauline Colinet, Stefano Curtarolo, Davide Di Stefano, Claudia Draxl, Suleyman Er, Marco Esters, Marco Fornari, Matteo Giantomassi, Marco Govoni, Geoffroy Hautier, Vinay Hegde, Matthew K. Horton, Patrick Huck, Georg Huhs, Jens Hummelshøj, Ankit Kariryaa, Boris Kozinsky, Snehal Kumbhar, Mohan Liu, Nicola Marzari, Andrew J. Morris, Arash A. Mostofi, Kristin A. Persson, Guido Petretto, Thomas Purcell, Francesco Ricci, Frisco Rose, Matthias Scheffler, Daniel Speckhard, Martin Uhrin, Antanas Vaitkus, Pierre Villars, David Waroquiers, Chris Wolverton, Michael Wu, Xiaoyu Yang
Published 2021-08-01

First principles study of ternary skutterudites

by Li, An, M. Eng. Massachusetts Institute of Technology
Published 2013

Learning symmetry-preserving interatomic force fields for atomistic simulations

by Batzner, Simon Lutz.
Published 2019

High accuracy computational methods for lithium ion battery materials

by Fadel, Eric R.(Eric Richard)
Published 2020