OpenFF Organometallic Complexes: Architector Minimum Energy Structures

Description This dataset contains 40,486 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, yielding 40,486 successful structures. Coverage Property Values Metals Cu (8,163), Fe (13,084), Li (1,433), Mg (4,928), Pd (8,444), Zn (4,434) Charge −1 (25,760), 0 (8,684), +1 (6,042) Multiplicity 1 (10,926), 2 (9,509), 3 (3,386), 4 (5,108), 5 (6,555), 6 (5,002) 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):** amine, ammonia, halide, hydrogen sulfide, hydroxyl, imido, methanediide, methyl, oxo, phosphido, phosphine, sulfido, thiol, water Oxidation states 1 (9,482), 2 (8,350), 0 (5,846), 3 (5,180), 4 (5,067), 5 (3,344), 6 (1,672), 7 (1,545) Coordination numbers 1 (186), 2 (2,416), 3 (4,933), 4 (4,983), 5 (4,774), 6 (5,913), 7 (5,669), 8 (7,460), 9 (3,199), 10 (715), 12 (238), Total complexes 40,486 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 positions (1, n_atoms, 3) nanometer per_atom xtb_energy (1,1) kilojoule_per_mole per_system total_charge (1,1) elementary_charge per_system spin_multiplicities (1,1) — 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 Energies are GFN2-xTB single-point energies of the Architector-minimized geometry, converted from ASE/TBLite output (eV) to kilojoule_per_mole.