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) | 7.642 | 16.812 | 24.822 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.399 | 16.431 | 23.742 | 90.00 | 90.00 | 90.00 | -2083.358 eV | 1.63% | Download CIF |
| MACE-OFF | Pbca (61) | 7.235 | 16.739 | 23.957 | 90.00 | 90.00 | 90.00 | -245605.627 kJ/mol | 1.54% | Download CIF |
| UMA Best | Pbca (61) | 7.587 | 16.864 | 24.609 | 90.00 | 90.00 | 90.00 | -2076.705 eV | 0.32% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.361 | 16.616 | 23.679 | 90.00 | 90.00 | 90.00 | -2082.954 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.420 | 16.723 | 23.920 | 90.00 | 90.00 | 90.00 | -245605.266 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.546 | 16.787 | 24.416 | 90.00 | 90.00 | 90.00 | -2076.637 eV | 0.51% | 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.