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 | P21/c (14) | 8.230 | 9.356 | 13.736 | 90.00 | 99.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.472 | 9.153 | 15.637 | 90.00 | 90.71 | 90.00 | -559.986 eV | 5.05% | Download CIF |
| MACE-OFF | P21/c (14) | 7.994 | 8.799 | 13.198 | 90.00 | 97.61 | 90.00 | -92641.671 kJ/mol | 2.33% | Download CIF |
| UMA Best | P21/c (14) | 8.231 | 9.357 | 13.738 | 90.00 | 99.86 | 90.00 | -708.849 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.639 | 9.219 | 12.948 | 90.00 | 102.25 | 90.00 | -711.163 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.085 | 9.227 | 13.645 | 90.00 | 99.88 | 90.00 | -93152.081 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.318 | 9.342 | 13.752 | 90.00 | 99.53 | 90.00 | -708.829 eV | 0.25% | 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.