--- configs: - config_name: default data_files: "co/*.parquet" - config_name: info data_files: "ds.parquet" - config_name: configuration_sets data_files: "cs/*.parquet" - config_name: config_set_mapping data_files: "cs_co_map/*.parquet" license: cc-by-4.0 tags: - molecular dynamics - mlip - interatomic potential pretty_name: 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 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
# 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. If `cs/` 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).
#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files: - [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet) - [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema) - [Configuration schema](https://materials.colabfit.org/docs/configuration_schema) - [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema) - [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)