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) | 9.427 | 12.330 | 15.550 | 101.12 | 92.17 | 92.94 | - | - | Download CIF |
| MACE | P-1 (2) | 9.038 | 12.322 | 15.327 | 100.87 | 91.75 | 94.09 | -1192.756 eV | 1.11% | Download CIF |
| MACE-OFF | P-1 (2) | 9.113 | 12.227 | 15.012 | 100.71 | 93.55 | 93.71 | -112421.716 kJ/mol | 1.51% | Download CIF |
| UMA Best | P-1 (2) | 9.366 | 12.348 | 15.460 | 100.94 | 92.24 | 93.32 | -1189.862 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.154 | 12.410 | 15.056 | 100.58 | 92.03 | 94.70 | -1192.467 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.135 | 12.414 | 14.751 | 100.83 | 93.25 | 93.73 | -112421.673 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.342 | 12.472 | 15.107 | 100.52 | 92.18 | 93.47 | -1189.772 eV | 0.92% | 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.