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 | Pbca (61) | 7.878 | 13.162 | 25.302 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.928 | 13.096 | 24.975 | 90.00 | 90.00 | 90.00 | -1829.432 eV | 0.41% | Download CIF |
| MACE-OFF | Pbca (61) | 7.677 | 12.985 | 24.511 | 90.00 | 90.00 | 90.00 | -195029.864 kJ/mol | 1.17% | Download CIF |
| UMA Best | Pbca (61) | 7.860 | 13.011 | 25.192 | 90.00 | 90.00 | 90.00 | -1820.595 eV | 0.30% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.909 | 14.198 | 23.717 | 90.00 | 90.00 | 90.00 | -1831.082 eV | 2.42% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.674 | 12.898 | 24.483 | 90.00 | 90.00 | 90.00 | -195029.882 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.952 | 12.899 | 25.158 | 90.00 | 90.00 | 90.00 | -1820.593 eV | 0.58% | 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.