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) | 7.604 | 8.755 | 12.184 | 88.55 | 84.07 | 81.40 | - | - | Download CIF |
| MACE | P-1 (2) | 7.601 | 8.707 | 11.996 | 89.10 | 82.30 | 81.93 | -553.129 eV | 0.62% | Download CIF |
| MACE-OFF | P-1 (2) | 7.559 | 8.702 | 12.118 | 88.68 | 84.28 | 81.58 | -67484.962 kJ/mol | 0.34% | Download CIF |
| UMA Best | P-1 (2) | 7.608 | 8.763 | 12.192 | 88.53 | 84.08 | 81.39 | -550.303 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.657 | 8.698 | 12.004 | 89.65 | 81.70 | 82.18 | -553.137 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.552 | 8.635 | 11.910 | 88.69 | 86.33 | 80.85 | -67484.934 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.762 | 8.750 | 12.097 | 87.87 | 84.92 | 79.65 | -550.244 eV | 0.78% | 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.