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 | P-1 (2) | 8.029 | 10.223 | 13.881 | 101.97 | 102.16 | 108.67 | - | - | Download CIF |
| MACE | P-1 (2) | 7.885 | 10.216 | 14.034 | 102.38 | 101.86 | 108.00 | -702.795 eV | 0.62% | Download CIF |
| MACE-OFF | P-1 (2) | 7.170 | 9.333 | 13.833 | 99.66 | 102.17 | 108.43 | -78063.383 kJ/mol | 3.53% | Download CIF |
| UMA Best | P-1 (2) | 8.024 | 10.223 | 13.880 | 101.89 | 102.17 | 108.68 | -700.707 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.807 | 10.337 | 13.943 | 103.43 | 100.10 | 108.77 | -702.756 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.852 | 10.027 | 13.772 | 101.51 | 103.32 | 107.97 | -78777.973 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.976 | 10.259 | 13.881 | 102.28 | 101.62 | 108.71 | -700.651 eV | 0.25% | 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.