HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pna21 (33) | 23.580 | 3.844 | 32.150 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 24.240 | 3.781 | 31.811 | 90.00 | 90.00 | 90.00 | -2039.191 eV | 0.92% | Download CIF |
| MACE-OFF | Pna21 (33) | 23.292 | 3.758 | 31.682 | 90.00 | 90.00 | 90.00 | -215358.910 kJ/mol | 0.82% | Download CIF |
| UMA Best | Pna21 (33) | 23.595 | 3.847 | 32.162 | 90.00 | 90.00 | 90.00 | -2030.475 eV | 0.03% | Download CIF |
| GAFF+MACE | Pna21 (33) | 24.004 | 3.913 | 31.248 | 90.00 | 90.00 | 90.00 | -2038.461 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 23.340 | 3.880 | 30.950 | 90.00 | 90.00 | 90.00 | -215358.469 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | Pna21 (33) | 23.331 | 4.050 | 31.449 | 90.00 | 90.00 | 90.00 | -2030.130 eV | 1.43% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.