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) | 9.257 | 9.419 | 19.089 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.293 | 10.370 | 16.386 | 90.00 | 90.00 | 90.00 | -1194.601 eV | 4.11% | Download CIF |
| MACE-OFF | P212121 (19) | 9.120 | 9.149 | 18.660 | 90.00 | 90.00 | 90.00 | -108881.108 kJ/mol | 1.10% | Download CIF |
| UMA Best | P212121 (19) | 9.259 | 9.421 | 19.093 | 90.00 | 90.00 | 90.00 | -1193.055 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.892 | 9.561 | 18.731 | 90.00 | 90.00 | 90.00 | -1193.974 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.067 | 9.188 | 19.183 | 90.00 | 90.00 | 90.00 | -108881.005 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.227 | 9.228 | 19.303 | 90.00 | 90.00 | 90.00 | -1193.027 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.