— Ternary, quaternary, and quinary BCC alloys. 3 linearly spaced compositions were sampled, each with 3 different lattice constants. Atoms are randomly ordered and shifted slightly from their lattice positions.
— Liquid configurations
— Configurations with single self-interstitial defects
— Single-vacancy configurations
— BCC configurations with random strains up to +/- 30% to help train the far-from-equilibrium elastic response
— Binary BCC alloys sampling 10 different concentrations from A=0.05 B=0.95 to A=0.95 B=0.05 and 3 different lattice constants for every composition. Atoms are randomly ordered and shifted slightly from their lattice positions.
— Configurations with two self-interstitial defects
— Divacancy configurations
— Dimers to fit to the full dissociation curve starting from 1.1 angstrom
— Configurations representing the full gamma surface
— 1-5 interstitial atoms randomly inserted into HEA lattices and relaxed with a partially-trained tabGAP model
— Randomly placed unrelaxed interstitial atom in HEAs to fit repulsion inside crystals, making sure that the closest interatomic distance is not too short for DFT to be unreliable (> 1.35 Ang)
— Bulk equiatomic quinary HEAs. Atoms are randomly ordered and shifted slightly from their lattice positions. The lattice constant is randomised in the range 3-3.4 Angstrom
— Disordered HEA surfaces, including some of the damaged/molten surface configurations from an existing pure W dataset that were turned into HEAs
— 1-5 vacancies randomly inserted into HEA lattices, then relaxed with a partially-trained tabGAP model
— Isolated W atom
— Liquid equiatomic binary, ternary, quaternary, and quinary alloys at different densities
— Liquid HEA configurations
— Equiatomic quinary alloys generated via active learning by running MCMD with a partially-trained tabGAP model.
— Ordered binary, ternary, and quaternary alloys (always as a BCC lattice, but with different crystal symmetries of the elemental sublattices)
— MD snapshots taken at 1000K for three different volumes
— BCC crystals with random interstitial atom defects to capture short-range many-body dynamics
— Damaged and half-molten (110) and (100) surfaces
— Trivacancy configurations