jamesh12345/hfo2-mace

HfO₂ MACE models

MACE potentials fine-tuned on VASP-PBE data for oxygen-defect migration in HfO₂, built for the Kinetix kMC simulator. James Hennessy · Tyndall National Institute / UCC

Layout

datasets/D##_<tag>/   train.xyz · build.py · DATASET.md
models/M##_<tag>/     *.model · run_mace.sh · model_card.md
F_LONG/               legacy model

Datasets and models are versioned separately: a model points to the dataset it was trained on, and a dataset is never edited, only replaced by the next D##.

Registry

	ID	Built from	Use	Status
🧠	F_LONG	mh-1, 445 bulk frames	bulk neutral V_O barriers	legacy
📦	D01_bulk-surf	bulk (hops 0–9) + (111) surface (hops 03, 09)	597-frame training set	frozen · 65cddf09b7
🧠	M01_b_mh1_bulk-surf_naive	mh-1 + D01	surface barriers from 2 DFT hops	training

Usage

from huggingface_hub import hf_hub_download
from mace.calculators import MACECalculator

path = hf_hub_download("jamesh12345/hfo2-mace", "F_LONG/HfO2_mh1_F_LONG.model")
calc = MACECalculator(model_paths=path, head="Default", default_dtype="float64", device="cuda")

Fine-tuned models use the Default head, not omat_pbe.

Conventions

E0s {8: -1.65003490, 72: -3.49367813} · keys REF_energy, REF_forces · frames tagged config_type, system, source.

Neutral defects in monoclinic HfO₂ and its (111) surface only.