modelforge curated dataset: tmQM-xtb

Curated tmQM-xtb Dataset: T=100K dataset restricted to Pd, Zn, Fe, Cu without MD sampling This dataset contains 23134 unique systems with 23134 total configurations (1 configuration per system). Each configuration corresponds to the geometry distributed as part of the original tmQM dataset, with no MD sampling applied. This dataset is limited to systems that contain transition metals Pd, Zn, Fe, or Cu, and also only contain elements C, H, P, S, O, N, F, Cl, or Br. This dataset was generated starting from the tmQM dataset; the original tmQM repository (https://github.com/uiocompcat/tmQM) was forked and a release made that corresponds to the data committed on 13 August 2024 (https://github.com/chrisiacovella/tmQM/releases/tag/2024Aug13). The tblite package was used to evaluate the energetic of the system using the gfn2-xtb formalism, using the calculator as part of the Atomic Simulation Environment (ASE), calculated at accuracy level 1. Scripts used to perform the sampling can be found https://github.com/chrisiacovella/xtb_config_gen Properties included: atomic_numbers positions "per_atom" "nanometer" forces "per_atom" "kilojoule_per_mole / nanometer" partial_charges "per_atom" "elementary_charge" energies "per_system" "kilojoule_per_mole" dipole_moment_per_system "per_system" "elementary_charge * nanometer" total_charge "per_system" "elementary_charge" spin_multiplicities "per_system" "dimensionless" stoichiometry "meta_data"