Random Spin Committee Approach For Smooth Interatomic Potentials
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arXiv
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| Autores principales: | , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| Acceso en línea: | |
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| _version_ | 1866909364373159936 |
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| author | Cărare, Vlad Deringer, Volker L. Csányi, Gábor |
| author_facet | Cărare, Vlad Deringer, Volker L. Csányi, Gábor |
| contents | Training interatomic potentials for spin-polarized systems continues to be a difficult task for the molecular modeling community. In this note, a proof-of-concept, random initial spin committee approach is proposed for obtaining the ground state of spin-polarized systems with a controllable degree of accuracy. The approach is tested on two toy models of elemental sulfur where the exact optimal spin configuration can be known. Machine-learning potentials are trained on the resulting data, and increasingly accurate fits with respect to the ground state are achieved, marking a step towards machine-learning force fields for general bulk spin-polarized systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_16252 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Random Spin Committee Approach For Smooth Interatomic Potentials Cărare, Vlad Deringer, Volker L. Csányi, Gábor Chemical Physics Atomic and Molecular Clusters Training interatomic potentials for spin-polarized systems continues to be a difficult task for the molecular modeling community. In this note, a proof-of-concept, random initial spin committee approach is proposed for obtaining the ground state of spin-polarized systems with a controllable degree of accuracy. The approach is tested on two toy models of elemental sulfur where the exact optimal spin configuration can be known. Machine-learning potentials are trained on the resulting data, and increasingly accurate fits with respect to the ground state are achieved, marking a step towards machine-learning force fields for general bulk spin-polarized systems. |
| title | Random Spin Committee Approach For Smooth Interatomic Potentials |
| topic | Chemical Physics Atomic and Molecular Clusters |
| url | https://arxiv.org/abs/2410.16252 |