colabfit/Silica_Allegro_15000K
Cite this dataset Sveinsson, H. A. Silica Allegro 15000K. ColabFit, 2026. https://doi.org/None This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_p4itrapv72sc_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. https://materials.colabfit.org Dataset… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/Silica_Allegro_15000K.
<details><summary>Cite this dataset </summary>Sveinsson, H. A. Silica Allegro 15000K. ColabFit, 2026. https://doi.org/None</details>
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DSp4itrapv72sc0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org <br><hr>
Dataset Name
Silica Allegro 15000K
Description
DFT reference dataset for an Allegro machine-learned interatomic potential for silica (SiO2) valid up to 15000 K, spanning the high-temperature melt, melt-quench amorphization, and mechanical-deformation regimes. The configurations were selected by HYAL active learning - an Allegro/LAMMPS sampler proposing structures of alpha-quartz, beta-cristobalite, coesite, and amorphous silica across an initial set and melt, high-temperature melt, melt-quench, and mechanical shear/tension sampling stages - and each was then labeled with a single-point VASP calculation (roughly 2780 successfully labeled configurations with total energies, atomic forces, and stresses). Calculations used VASP 6.3.2 with the r2SCAN meta-GGA functional (PAW_PBE potentials), a 1000 eV plane-wave cutoff, an electronic convergence of 1e-6 eV, Gaussian smearing (ISMEAR=0, SIGMA=0.1 eV), and Gamma-point Brillouin-zone sampling; each r2SCAN calculation was preceded by a PBE pre-convergence step. The resulting Allegro potential was used to study dynamic fracture and energy dissipation in silica glass. Configuration sets group the data by silica system (quartz, cristobalite, coesite, amorphous).
Dataset authors
Henrik Andersen Sveinsson
Publication
https://doi.org/10.48550/arXiv.2605.03457
Original data link
https://doi.org/10.5281/zenodo.20053085
License
CC-BY-4.0
Number of unique molecular configurations
2781
Number of atoms
558432
Elements included
O, Si
Properties included
energy, atomic forces, cauchy stress <br> <hr>
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined). <br>