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) | 8.263 | 10.893 | 11.262 | 101.04 | 110.34 | 97.69 | - | - | Download CIF |
| MACE | P-1 (2) | 7.944 | 10.571 | 11.118 | 102.02 | 110.36 | 98.19 | -622.180 eV | 1.49% | Download CIF |
| MACE-OFF | P-1 (2) | 8.077 | 10.496 | 11.059 | 101.00 | 111.32 | 97.58 | -72789.772 kJ/mol | 1.39% | Download CIF |
| UMA Best | P-1 (2) | 8.263 | 10.886 | 11.262 | 101.01 | 110.45 | 97.69 | -618.781 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.638 | 7.773 | 10.292 | 85.09 | 75.13 | 70.00 | -311.115 eV | 18.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.544 | 7.990 | 10.346 | 84.04 | 75.61 | 70.01 | -36394.889 kJ/mol | 18.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.649 | 8.104 | 10.626 | 86.59 | 75.76 | 70.56 | -309.398 eV | 17.54% | 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.