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) | 6.173 | 14.685 | 15.589 | 89.82 | 87.95 | 87.85 | - | - | Download CIF |
| MACE | P-1 (2) | 5.878 | 14.596 | 14.965 | 90.90 | 91.41 | 90.48 | -934.760 eV | 2.23% | Download CIF |
| MACE-OFF | P-1 (2) | 6.028 | 14.575 | 15.308 | 90.28 | 92.22 | 92.16 | -102106.508 kJ/mol | 1.65% | Download CIF |
| UMA Best | P-1 (2) | 6.175 | 14.689 | 15.593 | 89.82 | 87.95 | 87.86 | -930.184 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.862 | 14.702 | 14.926 | 89.20 | 87.81 | 89.99 | -934.762 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.977 | 14.839 | 15.164 | 90.54 | 93.34 | 90.71 | -102106.559 kJ/mol | 1.99% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.095 | 14.829 | 15.485 | 90.09 | 93.17 | 90.29 | -930.118 eV | 1.22% | 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.