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) | 8.044 | 8.524 | 14.171 | 74.95 | 82.26 | 77.37 | - | - | Download CIF |
| MACE | P-1 (2) | 8.061 | 8.408 | 14.058 | 73.91 | 81.47 | 76.92 | -624.592 eV | 0.61% | Download CIF |
| MACE-OFF | P-1 (2) | 7.750 | 8.368 | 13.679 | 76.13 | 83.17 | 76.70 | -61679.191 kJ/mol | 1.75% | Download CIF |
| UMA Best | P-1 (2) | 8.047 | 8.530 | 14.176 | 74.98 | 82.31 | 77.39 | -621.758 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.478 | 8.488 | 13.244 | 81.02 | 73.94 | 74.83 | -624.656 eV | 3.63% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.820 | 8.397 | 13.518 | 75.64 | 83.67 | 75.84 | -61679.198 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.142 | 8.571 | 13.723 | 75.09 | 84.12 | 75.93 | -621.759 eV | 1.14% | 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.