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) | 9.346 | 9.651 | 26.575 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.295 | 9.537 | 26.403 | 90.00 | 90.00 | 90.00 | -1613.346 eV | 0.39% | Download CIF |
| MACE-OFF | P212121 (19) | 9.184 | 9.524 | 26.167 | 90.00 | 90.00 | 90.00 | -179034.046 kJ/mol | 0.76% | Download CIF |
| UMA Best | P212121 (19) | 9.348 | 9.654 | 26.586 | 90.00 | 90.00 | 90.00 | -1607.860 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.223 | 9.403 | 26.617 | 90.00 | 90.00 | 90.00 | -1613.200 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.056 | 9.586 | 26.163 | 90.00 | 90.00 | 90.00 | -179034.066 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.130 | 9.847 | 26.812 | 90.00 | 90.00 | 90.00 | -1607.606 eV | 0.87% | 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.