Curated tmQM-xtb Dataset: - T=100K dataset restricted to [ Pd, Zn, Fe, and Cu] 1000 configuration test set - version: v1.1_PdZnFeCu_ntc1000_T100K This dataset contains 103 unique systems with 1000 total configurations (max of 10 configurations per system), where MD sampling was performed at T=100K. Potentially problematic configurations (i.e., unstable or those with underlying structural changes) were removed. Briefly, bond inference was performed on the initial configuration using RDKit and a configuration was excluded if any of those bond distances changed by more than 0.15 angstroms compared to the initial, energy minimized state. 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). Each system in the tmQM database was evaluated using gfn2-xtb, and then a short MD simulation performed to provide additional configurations of the systems. The tblite package was used to evaluate the energetic of the system using the gfn2-xtb formalism. MD simulations were performed using the Atomic Simulation Environment (ASE), using the Langevin integrator Simulations were performed at 100K with a 1 fs timestep and 0.01 1/fs friction damping factor. In all trajectories, the first configuration corresponds to the energy minimized configuration reported in the original tmQM dataset. 100 steps were taken between snapshots, with 10 total snapshots per molecule During MD sampling, gfn2-xtb accuracy was set to 2; all reported properties were calculated at gfn2-xtb 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"