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) | 7.054 | 14.082 | 26.115 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.882 | 14.373 | 26.363 | 90.00 | 90.00 | 90.00 | -1790.889 eV | 0.91% | Download CIF |
| MACE-OFF | Pbca (61) | 6.830 | 14.198 | 26.162 | 90.00 | 90.00 | 90.00 | -223522.848 kJ/mol | 0.70% | Download CIF |
| UMA Best | Pbca (61) | 7.060 | 14.090 | 26.142 | 90.00 | 90.00 | 90.00 | -1784.496 eV | 0.04% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.060 | 14.198 | 25.659 | 90.00 | 90.00 | 90.00 | -1790.294 eV | 0.44% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.977 | 14.175 | 26.023 | 90.00 | 90.00 | 90.00 | -223522.657 kJ/mol | 0.35% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.097 | 14.115 | 26.129 | 90.00 | 90.00 | 90.00 | -1784.411 eV | 0.15% | 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.