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) | 9.794 | 10.197 | 10.198 | 68.88 | 89.37 | 85.71 | - | - | Download CIF |
| MACE | P-1 (2) | 9.808 | 9.995 | 10.137 | 70.63 | 89.47 | 83.67 | -655.250 eV | 0.82% | Download CIF |
| MACE-OFF | P-1 (2) | 9.639 | 10.056 | 10.075 | 68.50 | 85.90 | 89.35 | -68715.740 kJ/mol | 1.39% | Download CIF |
| UMA | P-1 (2) | 9.802 | 10.209 | 10.210 | 68.88 | 85.68 | 89.38 | -652.462 eV | 0.73% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.780 | 9.960 | 10.073 | 89.68 | 71.04 | 82.54 | -655.276 eV | 4.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.626 | 9.958 | 10.004 | 69.44 | 88.97 | 84.37 | -68715.735 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 9.895 | 10.097 | 10.184 | 69.70 | 88.83 | 84.80 | -652.442 eV | 0.57% | 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.