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) | 7.013 | 11.227 | 12.175 | 76.67 | 84.35 | 84.15 | - | - | Download CIF |
| MACE | P-1 (2) | 6.742 | 11.129 | 12.232 | 76.86 | 86.08 | 87.87 | -628.074 eV | 1.39% | Download CIF |
| MACE-OFF | P-1 (2) | 6.913 | 10.956 | 11.890 | 77.20 | 83.70 | 84.66 | -75647.779 kJ/mol | 1.19% | Download CIF |
| UMA Best | P-1 (2) | 7.017 | 11.235 | 12.181 | 76.67 | 84.34 | 84.18 | -624.319 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.728 | 11.060 | 12.361 | 76.47 | 85.83 | 88.12 | -628.062 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.017 | 10.950 | 11.677 | 77.29 | 83.62 | 84.02 | -75647.773 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.166 | 11.188 | 11.920 | 76.78 | 84.02 | 83.58 | -624.285 eV | 0.87% | 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.