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) | 8.101 | 9.745 | 18.180 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.086 | 9.694 | 17.549 | 90.00 | 90.00 | 90.00 | -986.108 eV | 0.70% | Download CIF |
| MACE-OFF | P212121 (19) | 7.984 | 9.485 | 17.951 | 90.00 | 90.00 | 90.00 | -115786.195 kJ/mol | 0.90% | Download CIF |
| UMA Best | P212121 (19) | 8.105 | 9.748 | 18.189 | 90.00 | 90.00 | 90.00 | -980.974 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.244 | 9.646 | 17.462 | 90.00 | 90.00 | 90.00 | -986.055 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.213 | 9.473 | 17.633 | 90.00 | 90.00 | 90.00 | -115786.123 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.241 | 9.713 | 17.814 | 90.00 | 90.00 | 90.00 | -980.894 eV | 0.68% | 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.