Name: Silica_Allegro_15000K Extended ID: Silica_Allegro_15000K__Sveinsson__DS_p4itrapv72sc_0 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). Authors: Henrik Andersen Sveinsson DOI: None Calculated Property Types: atomic_forces cauchy_stress energy Elements: O (66.67%) Si (33.33%) Methods: DFT-r2SCAN Software: VASP 6.3.2 Number of Configurations: 2,781 Number of Atoms: 558,432 Publication Link: https://doi.org/10.48550/arXiv.2605.03457 Data Source Link: https://doi.org/10.5281/zenodo.20053085 Other Links: https://arxiv.org/abs/2605.03457 https://doi.org/10.1038/s41524-025-01703-5