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) | 7.481 | 12.361 | 16.548 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.009 | 12.311 | 16.570 | 90.00 | 90.00 | 90.00 | -1034.654 eV | 1.14% | Download CIF |
| MACE-OFF | P212121 (19) | 7.376 | 12.147 | 16.183 | 90.00 | 90.00 | 90.00 | -120470.404 kJ/mol | 0.89% | Download CIF |
| UMA Best | P212121 (19) | 7.495 | 12.373 | 16.548 | 90.00 | 90.00 | 90.00 | -1031.040 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.001 | 12.243 | 16.564 | 90.00 | 90.00 | 90.00 | -1034.595 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.294 | 12.167 | 16.114 | 90.00 | 90.00 | 90.00 | -120470.418 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.365 | 12.495 | 16.587 | 90.00 | 90.00 | 90.00 | -1030.912 eV | 0.48% | 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.