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) | 7.678 | 12.109 | 22.916 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.436 | 12.409 | 21.174 | 90.00 | 90.00 | 90.00 | -1357.784 eV | 2.20% | Download CIF |
| MACE-OFF | P212121 (19) | 7.428 | 11.558 | 20.381 | 90.00 | 90.00 | 90.00 | -141951.790 kJ/mol | 3.15% | Download CIF |
| UMA | P212121 (19) | 7.484 | 12.142 | 23.078 | 90.00 | 90.00 | 90.00 | -1350.240 eV | 0.58% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.216 | 12.611 | 21.548 | 90.00 | 90.00 | 90.00 | -1357.639 eV | 2.69% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.563 | 11.905 | 22.175 | 90.00 | 90.00 | 90.00 | -143458.596 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 7.663 | 12.089 | 22.879 | 90.00 | 90.00 | 90.00 | -1350.693 eV | 0.09% | 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.