An Entropy-Maximization Approach to Automated Training Set Generation for Interatomic Potentials

18 Feb 2020 Karabin Mariia Perez Danny

Machine learning (ML)-based interatomic potentials are currently garnering a lot of attention as they strive to achieve the accuracy of electronic structure methods at the computational cost of empirical potentials. Given their generic functional forms, the transferability of these potentials is highly dependent on the quality of the training set, the generation of which is a highly labor-intensive activity... (read more)

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  • COMPUTATIONAL PHYSICS
  • CHEMICAL PHYSICS