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) | 6.637 | 8.194 | 30.936 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.108 | 8.303 | 31.057 | 90.00 | 90.00 | 90.00 | -1141.211 eV | 1.61% | Download CIF |
| MACE-OFF | P212121 (19) | 6.470 | 7.993 | 30.697 | 90.00 | 90.00 | 90.00 | -136548.039 kJ/mol | 0.96% | Download CIF |
| UMA Best | P212121 (19) | 6.631 | 8.186 | 30.915 | 90.00 | 90.00 | 90.00 | -1134.596 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.094 | 8.377 | 30.731 | 90.00 | 90.00 | 90.00 | -1141.087 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.367 | 8.169 | 30.388 | 90.00 | 90.00 | 90.00 | -136547.961 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.509 | 8.399 | 30.455 | 90.00 | 90.00 | 90.00 | -1134.335 eV | 1.00% | 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.