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) | 7.215 | 14.429 | 14.595 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.221 | 13.873 | 14.266 | 90.00 | 90.00 | 90.00 | -1007.761 eV | 1.03% | Download CIF |
| MACE-OFF | P212121 (19) | 6.917 | 14.325 | 14.494 | 90.00 | 90.00 | 90.00 | -120342.242 kJ/mol | 0.92% | Download CIF |
| UMA Best | P212121 (19) | 7.126 | 14.438 | 14.587 | 90.00 | 90.00 | 90.00 | -1004.394 eV | 0.22% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.271 | 13.777 | 14.347 | 90.00 | 90.00 | 90.00 | -1007.754 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.911 | 14.188 | 14.375 | 90.00 | 90.00 | 90.00 | -120342.341 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.173 | 14.211 | 14.608 | 90.00 | 90.00 | 90.00 | -1004.405 eV | 0.36% | 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.