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) | 6.340 | 7.968 | 49.249 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.436 | 7.919 | 47.640 | 90.00 | 90.00 | 90.00 | -1698.842 eV | 0.90% | Download CIF |
| MACE-OFF | P212121 (19) | 6.311 | 7.795 | 48.319 | 90.00 | 90.00 | 90.00 | -163147.910 kJ/mol | 0.75% | Download CIF |
| UMA Best | P212121 (19) | 6.403 | 7.969 | 49.311 | 90.00 | 90.00 | 90.00 | -1689.891 eV | 0.19% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.464 | 7.973 | 47.344 | 90.00 | 90.00 | 90.00 | -1698.883 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.328 | 7.985 | 48.089 | 90.00 | 90.00 | 90.00 | -163147.819 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.413 | 8.116 | 48.694 | 90.00 | 90.00 | 90.00 | -1689.792 eV | 0.69% | 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.