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cff-version: 1.2.0
title: "vasp-mace: a VASP simulator based on the MACE machine-learning interatomic potential"
message: "If you use this software, please cite it using the metadata below."
type: software
authors:
- family-names: Grau-Crespo
given-names: Ricardo
repository-code: https://github.com/rgraucrespo/vasp-mace
license: MIT
abstract: >-
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.
keywords:
- MACE
- machine learning potentials
- molecular dynamics
- geometry relaxation
- VASP
- atomistic simulation
- materials science
doi: 10.5281/zenodo.19479246