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 | P212121 (19) | 7.259 | 14.257 | 15.146 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.831 | 13.727 | 16.112 | 90.00 | 90.00 | 90.00 | -1039.080 eV | 2.67% | Download CIF |
| MACE-OFF | P212121 (19) | 7.227 | 14.139 | 15.077 | 90.00 | 90.00 | 90.00 | -116283.639 kJ/mol | 0.29% | Download CIF |
| UMA Best | P212121 (19) | 7.264 | 14.271 | 15.163 | 90.00 | 90.00 | 90.00 | -1034.792 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.880 | 13.571 | 16.081 | 90.00 | 90.00 | 90.00 | -1039.008 eV | 2.70% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.348 | 13.351 | 15.419 | 90.00 | 90.00 | 90.00 | -116283.531 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.386 | 13.515 | 15.636 | 90.00 | 90.00 | 90.00 | -1034.538 eV | 1.70% | 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.