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) | 8.968 | 9.271 | 11.191 | 114.27 | 93.53 | 97.12 | - | - | Download CIF |
| MACE | P-1 (2) | 8.812 | 9.170 | 11.047 | 113.56 | 93.08 | 97.57 | -551.156 eV | 0.84% | Download CIF |
| MACE-OFF | P-1 (2) | 8.840 | 9.044 | 10.991 | 113.40 | 93.48 | 97.54 | -57321.252 kJ/mol | 1.07% | Download CIF |
| UMA Best | P-1 (2) | 8.930 | 9.227 | 11.162 | 114.14 | 93.55 | 97.15 | -548.070 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.670 | 9.133 | 11.119 | 112.82 | 92.02 | 99.28 | -551.173 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.870 | 8.962 | 11.024 | 112.94 | 93.52 | 98.66 | -57321.244 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.899 | 9.112 | 11.131 | 113.65 | 93.59 | 98.79 | -548.071 eV | 0.72% | 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.