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) | 10.087 | 12.454 | 14.177 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.187 | 12.284 | 14.765 | 90.00 | 90.00 | 90.00 | -1104.411 eV | 2.41% | Download CIF |
| MACE-OFF | P212121 (19) | 9.881 | 12.383 | 13.942 | 90.00 | 90.00 | 90.00 | -114405.401 kJ/mol | 0.71% | Download CIF |
| UMA Best | P212121 (19) | 10.089 | 12.463 | 14.181 | 90.00 | 90.00 | 90.00 | -1101.992 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.638 | 11.636 | 14.936 | 90.00 | 90.00 | 90.00 | -1103.786 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.916 | 11.972 | 14.362 | 90.00 | 90.00 | 90.00 | -114405.281 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.083 | 12.146 | 14.435 | 90.00 | 90.00 | 90.00 | -1101.754 eV | 0.72% | 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.