Machine Learning Potential Function Generation for ab initio Electronic Structure Calculations

Duong Thuy Hoang, Paul Rulis. Machine Learning Potential Function Generation for ab initio Electronic Structure Calculations. In Robert S. Sinkovits, Alana Romanella, Shelley Knuth, Ken Hackworth, Jeff Pummill, editors, Practice and Experience in Advanced Research Computing, PEARC 2023, Portland, OR, USA, July 23-27, 2023. pages 448-449, ACM, 2023. [doi]

Abstract

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