Jianrui Geng

icon company East China University of Science and Technology icon location China, Shanghai

Results 1 issues of Jianrui Geng

Output Net Force Vector and Total Drift Magnitude for Calculation Quality Control

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### Background Motivation and Problem Statement In large-scale Density Functional Theory (DFT) calculations, particularly those for generating training data for Machine Learning Interatomic Potentials (MLIPs), ensuring the numerical quality and...

Feature Discussed
Input&Output