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) | 7.244 | 10.283 | 11.162 | 72.47 | 83.66 | 70.43 | - | - | Download CIF |
| MACE | P-1 (2) | 7.271 | 10.133 | 11.033 | 73.25 | 83.22 | 70.81 | -511.003 eV | 0.65% | Download CIF |
| MACE-OFF | P-1 (2) | 7.025 | 10.072 | 11.016 | 72.58 | 84.26 | 70.09 | -61975.780 kJ/mol | 1.16% | Download CIF |
| UMA Best | P-1 (2) | 7.245 | 10.295 | 11.177 | 72.47 | 83.69 | 70.41 | -509.196 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.083 | 10.013 | 11.174 | 74.04 | 80.90 | 75.55 | -511.028 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.960 | 10.033 | 11.068 | 72.32 | 83.32 | 69.83 | -61975.781 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.189 | 10.244 | 11.224 | 71.98 | 83.24 | 71.22 | -509.185 eV | 0.44% | 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.