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) | 7.882 | 9.636 | 23.110 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 7.857 | 9.626 | 23.112 | 90.00 | 90.00 | 90.00 | -1142.528 eV | 0.07% | Download CIF |
| MACE-OFF | P212121 (19) | 7.776 | 9.527 | 22.692 | 90.00 | 90.00 | 90.00 | -140992.925 kJ/mol | 0.71% | Download CIF |
| UMA | P212121 (19) | 7.861 | 9.602 | 23.056 | 90.00 | 90.00 | 90.00 | -1141.659 eV | 0.14% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.054 | 8.900 | 23.762 | 90.00 | 90.00 | 90.00 | -1142.677 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.055 | 9.010 | 22.438 | 90.00 | 90.00 | 90.00 | -140992.970 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.209 | 9.058 | 22.840 | 90.00 | 90.00 | 90.00 | -1141.341 eV | 1.89% | 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.