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) | 8.140 | 13.373 | 16.662 | 75.73 | 89.64 | 81.51 | - | - | Download CIF |
| MACE | P-1 (2) | 8.030 | 13.138 | 16.601 | 76.38 | 89.62 | 81.98 | -1177.189 eV | 0.68% | Download CIF |
| MACE-OFF | P-1 (2) | 8.057 | 13.052 | 16.442 | 75.91 | 89.49 | 81.87 | -143450.486 kJ/mol | 0.85% | Download CIF |
| UMA Best | P-1 (2) | 8.142 | 13.376 | 16.677 | 75.74 | 89.63 | 81.53 | -1173.949 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.187 | 12.858 | 16.393 | 100.21 | 90.04 | 96.63 | -1176.979 eV | 4.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.323 | 12.842 | 16.198 | 100.11 | 90.49 | 96.46 | -143450.175 kJ/mol | 5.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.362 | 13.123 | 16.499 | 101.30 | 90.45 | 96.99 | -1173.674 eV | 4.81% | 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.