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 | P-1 (2) | 8.263 | 9.945 | 12.873 | 74.31 | 74.06 | 79.35 | - | - | Download CIF |
| MACE | P-1 (2) | 7.889 | 10.007 | 12.855 | 74.46 | 75.38 | 79.64 | -690.065 eV | 1.04% | Download CIF |
| MACE-OFF | P-1 (2) | 8.146 | 9.849 | 12.752 | 74.92 | 74.11 | 79.31 | -81464.768 kJ/mol | 0.62% | Download CIF |
| UMA Best | P-1 (2) | 8.271 | 9.962 | 12.889 | 74.32 | 74.07 | 79.33 | -687.804 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.432 | 10.291 | 13.221 | 100.79 | 98.98 | 106.43 | -690.233 eV | 9.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.588 | 10.053 | 12.626 | 98.35 | 97.91 | 106.89 | -81464.790 kJ/mol | 8.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.820 | 10.255 | 13.003 | 98.89 | 98.73 | 107.00 | -687.744 eV | 8.70% | 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.