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) | 9.141 | 12.848 | 14.637 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.377 | 13.248 | 14.047 | 90.00 | 90.00 | 90.00 | -1064.850 eV | 2.59% | Download CIF |
| MACE-OFF | P212121 (19) | 9.055 | 12.766 | 14.454 | 90.00 | 90.00 | 90.00 | -112397.668 kJ/mol | 0.47% | Download CIF |
| UMA Best | P212121 (19) | 9.138 | 12.850 | 14.636 | 90.00 | 90.00 | 90.00 | -1060.656 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.532 | 13.078 | 14.189 | 90.00 | 90.00 | 90.00 | -1063.581 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.810 | 12.686 | 14.254 | 90.00 | 90.00 | 90.00 | -112397.828 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.916 | 12.804 | 14.427 | 90.00 | 90.00 | 90.00 | -1060.632 eV | 0.71% | 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.