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) | 5.733 | 11.127 | 21.496 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 5.538 | 10.991 | 20.707 | 90.00 | 90.00 | 90.00 | -859.675 eV | 1.38% | Download CIF |
| MACE-OFF | Pbca (61) | 5.623 | 11.111 | 21.219 | 90.00 | 90.00 | 90.00 | -171384.477 kJ/mol | 0.56% | Download CIF |
| UMA | Pbca (61) | 5.834 | 11.271 | 21.844 | 90.00 | 90.00 | 90.00 | -854.697 eV | 0.78% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.537 | 11.018 | 20.616 | 90.00 | 90.00 | 90.00 | -859.679 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF Best | Pbca (61) | 5.617 | 11.119 | 21.239 | 90.00 | 90.00 | 90.00 | -171384.495 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | Pbca (61) | 5.860 | 11.157 | 21.989 | 90.00 | 90.00 | 90.00 | -854.697 eV | 0.80% | 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.