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) | 7.477 | 11.789 | 15.585 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.553 | 11.842 | 15.711 | 90.00 | 90.00 | 90.00 | -939.617 eV | 0.38% | Download CIF |
| MACE-OFF | P212121 (19) | 7.538 | 11.316 | 15.706 | 90.00 | 90.00 | 90.00 | -117788.269 kJ/mol | 0.93% | Download CIF |
| UMA Best | P212121 (19) | 7.496 | 11.800 | 15.605 | 90.00 | 90.00 | 90.00 | -938.383 eV | 0.08% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.332 | 12.221 | 12.908 | 90.00 | 90.00 | 90.00 | -939.292 eV | 7.61% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.271 | 11.127 | 14.456 | 90.00 | 90.00 | 90.00 | -117788.105 kJ/mol | 3.91% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.231 | 11.778 | 13.081 | 90.00 | 90.00 | 90.00 | -937.602 eV | 6.60% | 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.