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) | 7.502 | 7.996 | 13.247 | 86.51 | 80.34 | 76.33 | - | - | Download CIF |
| MACE | P-1 (2) | 7.508 | 7.786 | 13.050 | 87.53 | 79.68 | 76.95 | -498.861 eV | 0.91% | Download CIF |
| MACE-OFF | P-1 (2) | 7.368 | 7.846 | 13.079 | 85.66 | 79.77 | 76.47 | -59232.638 kJ/mol | 0.97% | Download CIF |
| UMA Best | P-1 (2) | 7.503 | 8.004 | 13.263 | 86.53 | 80.29 | 76.38 | -496.841 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.202 | 7.530 | 13.683 | 89.49 | 87.47 | 79.57 | -498.763 eV | 3.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.124 | 7.472 | 13.609 | 87.72 | 88.15 | 81.70 | -59232.582 kJ/mol | 3.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.375 | 7.449 | 14.063 | 90.51 | 93.87 | 95.69 | -496.740 eV | 5.87% | 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.