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) | 11.508 | 15.283 | 13.446 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 11.508 | 15.283 | 13.446 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 11.480 | 15.295 | 13.285 | 90.00 | 90.00 | 90.00 | -309776.032 kJ/mol | 0.25% | Download CIF |
| UMA | Pbca (61) | 11.678 | 15.489 | 13.693 | 90.00 | 90.00 | 90.00 | -1577.555 eV | 0.78% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.371 | 14.086 | 13.881 | 90.00 | 90.00 | 90.00 | -1586.774 eV | 3.10% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.702 | 14.882 | 14.738 | 90.00 | 90.00 | 90.00 | -309776.597 kJ/mol | 2.32% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.302 | 14.472 | 14.431 | 90.00 | 90.00 | 90.00 | -1576.169 eV | 3.26% | 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.