Curated tmQM-xtb Dataset: - T=100K dataset restricted to [Pd, Zn, Fe, and Cu] sampling spin multiplicities [1,3,5]- Version: v1.1_PdZnFeCu_sm1_3_5_T100K This dataset extracts systems from the original tmQM dataset where the molecular weight <= 600 amu, and systems contain transition metals Pd, Zn, Fe, or Cu, and also only contain elements C, H, P, S, O, N, F, Cl, or Br. For each system, we perform sampling at spin multiplicities [1,3,5]. In the general procedure, the system was energy minimized first, then 30 snapshots generated using MD simulation at T=100K. In total, this datset contains 1,238,225 total configurations 414379 for multiplicity=1, 412307 for multiplicity=3 411539 for multiplicity=5 Note, not all configurations could be successfully sampled at each multiplicity. The relative breakdown of the total dataset is as follows (referring to the transition metal center in each complex): Zn: 31 % Cu: 11 % Pd: 38% Fe: 20% 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 molecule was evaluated using gfn2-xtb, and then a short MD simulation performed to provide additional configurations of the molecules. The tblite package was used to evaluate the energetic of the system using the gfn2-xtb formalism. For a given spin multiplicity (i.e., from 1,3, or 5], the system is energy minimized. 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 100 steps were taken between snapshots, with 30 total snapshots per molecule During MD sampling, gfn2-xtb accuracy was set to 2; all reported properties were calculated at accuracy level 1. The 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"