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) | 10.238 | 12.827 | 13.662 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 10.200 | 12.810 | 13.627 | 90.00 | 90.00 | 90.00 | -1182.851 eV | 0.13% | Download CIF |
| MACE-OFF | P212121 (19) | 10.000 | 12.714 | 13.742 | 90.00 | 90.00 | 90.00 | -132638.922 kJ/mol | 0.63% | Download CIF |
| UMA | P212121 (19) | 10.206 | 12.772 | 13.656 | 90.00 | 90.00 | 90.00 | -1177.686 eV | 0.13% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.681 | 13.460 | 13.617 | 90.00 | 90.00 | 90.00 | -1182.833 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.512 | 13.136 | 13.820 | 90.00 | 90.00 | 90.00 | -132638.875 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.529 | 13.203 | 13.843 | 90.00 | 90.00 | 90.00 | -1177.521 eV | 1.86% | 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.