OpenFF Organometallic Complexes: Diverse Electron Neutral Architector Structures

Description This dataset contains 389,480 mononuclear organometallic complexes generated using a space-filling categorical design over metal identity, oxidation state, coordination number, coordination geometry, and ligand composition. Structures were built and geometry-optimized with Architector using GFN-FF for initial assembly followed by GFN2-xTB optimization via TBLite and ASE. Each record corresponds to a single minimized geometry taken directly from the Architector output — no additional conformer sampling was performed. All ligands use the neutral (N) subtype, in which dangling bonds are capped with methyl groups. Candidates were generated from a stratified Farthest-Point Sampling (FPS) design spanning 50,000 target configurations. Structures were retained if their coordination geometry and metal–ligand connectivity were maintained after optimization and if the total charge satisfied |q| ≤ 1. Coverage Property Values Metals Cu (77,034), Fe (131,503), Li (12,152), Mg (43,192), Pd (88,048), Zn (37,551) Charge −1 (254,880), 0 (84,645), +1 (49,955) Multiplicity 1 (96,265), 2 (86,989), 3 (36,250), 4 (54,892), 5 (63,567), 6 (51,517) Coordination Geometries axial_bicapped_hexagonal_planar, axial_bicapped_trigonal_prismatic, bent_109, bicapped_trigonal_prismatic, capped_octahedral, capped_square_antiprismatic, capped_trigonal_prismatic, dodecahedral, hexagonal_bipyramidal, hexagonal_planar, hexagonal_pyramidal, linear, octahedral, penta_bi_capped_pyramidal, pentagonal_bipyramidal, pentagonal_planar, pentagonal_pyramidal, seesaw, single, square_antiprismatic, square_planar, square_prismatic, square_pyramidal, t_shaped, tetrahedral, tri_tri_mer_capped, tricapped_trigonal_prismatic, trigonal_bipyramidal, trigonal_planar, trigonal_prismatic, trigonal_pyramidal Ligand Types (all neutral subtype, methyl-capped): N_amine, N_ammonia, N_halide, N_hydrogen sulfide, N_hydroxyl, N_imido, N_methanediide, N_methyl, N_oxo, N_phosphido, N_phosphine, N_sulfido, N_thiol, N_water Oxidation states 0 (35,442), 1 (85,409), 2 (86,821), 3 (54,960), 4 (55,195), 5 (36,500), 6 (18,118), 7 (17,035) Coordination numbers 1 (186), 2 (2,644), 3 (17,797), 4 (44,696), 5 (52,250), 6 (66,486), 7 (66,692), 8 (93,460), 9 (35,468), 10 (7,720), 12 (2,081) Total complexes 389,480 HDF5 Format The dataset is stored in modelforge HDF5 schema 2 format. Each complex is stored as an HDF5 group keyed by its `state_key` (a string encoding metal, oxidation state, coordination number, geometry, and ligand labels). Per-complex datasets follow the schema 2 conventions: `atomic_numbers` as `(n_atoms, 1)`, per-atom arrays as `(n_configs, n_atoms, 3)` (here n_configs=1), and per-system arrays as `(n_configs, 1)`. Each dataset carries `format`, `u` (openff-units string), and `property_type` attributes as required by the schema. Dataset Shape Units Format atomic_numbers (n_atoms, 1) — atomic_numbers geometry (1, n_atoms, 3) nanometer per_atom n_configs () — — total_charge (1,1) elementary_charge per_system spin_multiplicities (1,1) — per_system stoichiometry () — — cmiles () — — xtb_energy (1,1) kilojoule_per_mole per_system metal scalar string — meta_data geometry_type scalar string — meta_data oxidation_state scalar int32 — meta_data coordination_number scalar int32 — meta_data