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cond-mat.mtrl-sci2025
Machine Learning Accelerates Raman Computations from Molecular Dynamics for Materials Science
David A. Egger, Manuel Grumet, Tomáš Bučko
Raman spectroscopy is a powerful experimental technique for characterizing molecules and materials that is used in many laboratories. First-principles theoretical calculations of R…
cond-mat.mtrl-sci2021
Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond
Basile Herzog, Mauricio Chagas da Silva, Bastien Casier +5
Machine learning thermodynamic perturbation theory (MLPT) is a promising approach to compute finite temperature properties when the goal is to compare several different levels of a…