vasp-mace: a VASP-style workflow interface for MACE machine-learning interatomic potentials
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| Format: | Recurso digital |
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Zenodo
2026
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| _version_ | 1866902255538536448 |
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| author | Grau-Crespo, Ricardo |
| author_facet | Grau-Crespo, Ricardo |
| contents | VASP-like interface for structure relaxation, molecular dynamics, and energy calculations using MACE machine-learning interatomic potentials. Reads POSCAR/INCAR inputs and produces CONTCAR, OUTCAR, OSZICAR, XDATCAR, and vasprun.xml outputs compatible with standard VASP post-processing tools. |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_20396186 |
| institution | Zenodo |
| language | |
| publishDate | 2026 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | vasp-mace: a VASP-style workflow interface for MACE machine-learning interatomic potentials Grau-Crespo, Ricardo MACE machine learning potentials molecular dynamics geometry relaxation VASP atomistic simulation materials science VASP-like interface for structure relaxation, molecular dynamics, and energy calculations using MACE machine-learning interatomic potentials. Reads POSCAR/INCAR inputs and produces CONTCAR, OUTCAR, OSZICAR, XDATCAR, and vasprun.xml outputs compatible with standard VASP post-processing tools. |
| title | vasp-mace: a VASP-style workflow interface for MACE machine-learning interatomic potentials |
| topic | MACE machine learning potentials molecular dynamics geometry relaxation VASP atomistic simulation materials science |
| url | https://doi.org/10.5281/zenodo.20396186 |