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) | 9.122 | 11.357 | 19.058 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.128 | 11.363 | 19.060 | 90.00 | 90.00 | 90.00 | -1318.784 eV | 0.02% | Download CIF |
| MACE-OFF | P212121 (19) | 8.948 | 11.220 | 18.539 | 90.00 | 90.00 | 90.00 | -151807.837 kJ/mol | 0.97% | Download CIF |
| UMA Best | P212121 (19) | 9.125 | 11.362 | 19.063 | 90.00 | 90.00 | 90.00 | -1315.407 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.419 | 11.690 | 17.175 | 90.00 | 90.00 | 90.00 | -1319.317 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.511 | 11.521 | 16.813 | 90.00 | 90.00 | 90.00 | -151807.850 kJ/mol | 2.91% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.378 | 11.657 | 17.664 | 90.00 | 90.00 | 90.00 | -1315.155 eV | 2.13% | 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.