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) | 13.887 | 16.337 | 21.939 | 78.22 | 79.03 | 82.38 | - | - | Download CIF |
| MACE Best | P-1 (2) | 13.894 | 16.341 | 21.918 | 78.24 | 79.10 | 82.45 | -3158.523 eV | 0.04% | Download CIF |
| MACE-OFF | P-1 (2) | 13.795 | 15.934 | 21.479 | 77.45 | 77.17 | 81.34 | -317328.844 kJ/mol | 1.21% | Download CIF |
| UMA | P-1 (2) | 13.882 | 16.271 | 21.807 | 78.11 | 78.04 | 82.09 | -3146.704 eV | 0.30% | Download CIF |
| GAFF+MACE | P-1 (2) | 14.095 | 16.417 | 21.632 | 77.29 | 79.46 | 81.85 | -3158.129 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 13.875 | 16.066 | 21.413 | 76.29 | 77.74 | 80.65 | -317329.091 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 13.801 | 16.339 | 21.829 | 78.07 | 79.12 | 82.39 | -3146.813 eV | 0.21% | 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.