Salvato in:
| Autore principale: | |
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| Natura: | Recurso digital |
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| Pubblicazione: |
Zenodo
2026
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| Soggetti: | |
| Accesso online: | https://doi.org/10.5281/zenodo.19697942 |
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Sommario:
- 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.