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) | 8.220 | 8.954 | 14.536 | 77.70 | 74.45 | 70.39 | - | - | Download CIF |
| MACE | P-1 (2) | 8.172 | 9.000 | 13.891 | 79.81 | 74.25 | 70.73 | -643.124 eV | 1.17% | Download CIF |
| MACE-OFF | P-1 (2) | 8.062 | 8.766 | 14.107 | 77.96 | 74.86 | 69.79 | -61538.774 kJ/mol | 1.28% | Download CIF |
| UMA Best | P-1 (2) | 8.254 | 8.876 | 14.268 | 77.89 | 74.01 | 69.79 | -640.776 eV | 0.63% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.747 | 9.257 | 13.793 | 78.90 | 76.14 | 73.06 | -643.271 eV | 2.89% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.998 | 8.743 | 14.067 | 77.59 | 75.33 | 69.25 | -61538.785 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.118 | 8.981 | 14.063 | 76.82 | 75.06 | 71.87 | -640.724 eV | 1.07% | 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.