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) | 10.204 | 11.177 | 12.159 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.875 | 10.953 | 12.330 | 90.00 | 90.00 | 90.00 | -935.307 eV | 1.11% | Download CIF |
| MACE-OFF | P212121 (19) | 9.672 | 10.650 | 12.411 | 90.00 | 90.00 | 90.00 | -94039.741 kJ/mol | 2.00% | Download CIF |
| UMA Best | P212121 (19) | 10.208 | 11.180 | 12.163 | 90.00 | 90.00 | 90.00 | -930.014 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.710 | 10.916 | 12.646 | 90.00 | 90.00 | 90.00 | -935.330 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.149 | 11.046 | 11.534 | 90.00 | 90.00 | 90.00 | -94039.528 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.306 | 11.292 | 11.825 | 90.00 | 90.00 | 90.00 | -929.984 eV | 0.79% | 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.