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) | 6.675 | 8.184 | 11.257 | 94.15 | 104.26 | 104.10 | - | - | Download CIF |
| MACE | P-1 (2) | 6.471 | 8.253 | 11.043 | 96.14 | 104.57 | 98.53 | -388.361 eV | 1.70% | Download CIF |
| MACE-OFF Best | P-1 (2) | 6.655 | 8.218 | 11.277 | 93.88 | 104.22 | 103.98 | -69319.177 kJ/mol | 0.19% | Download CIF |
| UMA | P-1 (2) | 6.771 | 8.318 | 11.395 | 94.45 | 104.13 | 104.33 | -385.338 eV | 0.78% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.193 | 8.270 | 11.448 | 74.12 | 82.68 | 85.47 | -388.332 eV | 7.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.390 | 8.315 | 11.492 | 95.34 | 105.49 | 100.67 | -69319.201 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.581 | 8.281 | 11.877 | 74.96 | 74.88 | 79.03 | -385.234 eV | 8.17% | 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.