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) | 7.085 | 23.168 | 20.640 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 7.085 | 23.168 | 20.640 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 7.184 | 22.920 | 21.268 | 90.00 | 90.00 | 90.00 | -446239.791 kJ/mol | 0.92% | Download CIF |
| UMA | Pbca (61) | 7.295 | 23.589 | 21.417 | 90.00 | 90.00 | 90.00 | -2023.891 eV | 1.43% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.085 | 23.168 | 20.640 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.167 | 23.043 | 21.348 | 90.00 | 90.00 | 90.00 | -446239.325 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.252 | 23.869 | 21.527 | 90.00 | 90.00 | 90.00 | -2023.839 eV | 1.61% | 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.