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) | 9.039 | 11.921 | 13.271 | 75.36 | 73.60 | 75.79 | - | - | Download CIF |
| MACE | P-1 (2) | 8.858 | 11.611 | 12.848 | 76.11 | 74.48 | 76.17 | -905.284 eV | 1.48% | Download CIF |
| MACE-OFF | P-1 (2) | 8.962 | 11.725 | 13.123 | 74.76 | 72.74 | 75.70 | -96659.194 kJ/mol | 0.75% | Download CIF |
| UMA Best | P-1 (2) | 9.036 | 11.901 | 13.213 | 75.63 | 73.83 | 75.90 | -900.599 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.965 | 11.532 | 12.802 | 76.47 | 75.20 | 74.92 | -905.380 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.028 | 12.212 | 12.548 | 75.45 | 73.17 | 73.46 | -96659.199 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.077 | 12.344 | 12.870 | 75.58 | 73.00 | 74.08 | -900.475 eV | 1.40% | 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.