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) | 8.875 | 13.739 | 34.860 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.647 | 13.232 | 34.256 | 90.00 | 90.00 | 90.00 | -2705.484 eV | 1.33% | Download CIF |
| MACE-OFF | P212121 (19) | 8.693 | 13.521 | 34.026 | 90.00 | 90.00 | 90.00 | -360174.628 kJ/mol | 1.00% | Download CIF |
| UMA Best | P212121 (19) | 8.850 | 13.698 | 34.763 | 90.00 | 90.00 | 90.00 | -2696.849 eV | 0.14% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.721 | 13.115 | 34.153 | 90.00 | 90.00 | 90.00 | -2705.153 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.634 | 13.332 | 33.829 | 90.00 | 90.00 | 90.00 | -360174.946 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.766 | 13.642 | 34.526 | 90.00 | 90.00 | 90.00 | -2696.583 eV | 0.48% | 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.