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) | 8.623 | 18.746 | 20.176 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.399 | 18.478 | 19.562 | 90.00 | 90.00 | 90.00 | -2188.283 eV | 1.18% | Download CIF |
| MACE-OFF | Pbca (61) | 8.200 | 18.082 | 20.183 | 90.00 | 90.00 | 90.00 | -253857.521 kJ/mol | 1.41% | Download CIF |
| UMA Best | Pbca (61) | 8.573 | 18.669 | 20.037 | 90.00 | 90.00 | 90.00 | -2176.593 eV | 0.28% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.325 | 18.247 | 19.794 | 90.00 | 90.00 | 90.00 | -2188.367 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.197 | 18.038 | 20.203 | 90.00 | 90.00 | 90.00 | -253857.536 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.576 | 18.488 | 20.046 | 90.00 | 90.00 | 90.00 | -2176.574 eV | 0.43% | 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.