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. Update from Previous Version CMILES are updated to be mapped so that the molecular graph can be combined with positions. 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