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 | Pccn (56) | 11.287 | 22.190 | 7.321 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 11.066 | 20.755 | 7.399 | 90.00 | 90.00 | 90.00 | -1210.174 eV | 1.58% | Download CIF |
| MACE-OFF | Pccn (56) | 11.070 | 22.047 | 7.099 | 90.00 | 90.00 | 90.00 | -144429.794 kJ/mol | 0.93% | Download CIF |
| UMA Best | Pccn (56) | 11.294 | 22.198 | 7.323 | 90.00 | 90.00 | 90.00 | -1207.328 eV | 0.02% | Download CIF |
| GAFF+MACE | Pccn (56) | 11.066 | 20.741 | 7.403 | 90.00 | 90.00 | 90.00 | -1210.176 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 11.013 | 22.046 | 7.209 | 90.00 | 90.00 | 90.00 | -144429.555 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | Pccn (56) | 11.136 | 21.892 | 7.380 | 90.00 | 90.00 | 90.00 | -1207.089 eV | 0.58% | 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.