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) | 8.709 | 8.874 | 23.868 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.586 | 8.770 | 23.605 | 90.00 | 90.00 | 90.00 | -1141.639 eV | 0.61% | Download CIF |
| MACE-OFF | P212121 (19) | 8.482 | 8.646 | 23.015 | 90.00 | 90.00 | 90.00 | -127005.798 kJ/mol | 1.46% | Download CIF |
| UMA Best | P212121 (19) | 8.686 | 8.833 | 23.701 | 90.00 | 90.00 | 90.00 | -1139.258 eV | 0.24% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.654 | 8.779 | 23.183 | 90.00 | 90.00 | 90.00 | -1141.572 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.532 | 8.677 | 22.330 | 90.00 | 90.00 | 90.00 | -127005.770 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.695 | 8.825 | 22.797 | 90.00 | 90.00 | 90.00 | -1139.177 eV | 0.86% | 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.