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) | 16.301 | 16.594 | 17.975 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 16.216 | 16.543 | 17.716 | 90.00 | 90.00 | 90.00 | -3119.132 eV | 0.38% | Download CIF |
| MACE-OFF | Pbca (61) | 16.022 | 16.217 | 17.936 | 90.00 | 90.00 | 90.00 | -316838.630 kJ/mol | 0.70% | Download CIF |
| UMA Best | Pbca (61) | 16.331 | 16.648 | 17.977 | 90.00 | 90.00 | 90.00 | -3110.383 eV | 0.09% | Download CIF |
| GAFF+MACE | Pbca (61) | 15.574 | 17.284 | 17.363 | 90.00 | 90.00 | 90.00 | -3119.103 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 15.284 | 17.158 | 17.406 | 90.00 | 90.00 | 90.00 | -316838.088 kJ/mol | 2.13% | Download CIF |
| GAFF+UMA | Pbca (61) | 15.666 | 17.242 | 17.397 | 90.00 | 90.00 | 90.00 | -3109.805 eV | 1.84% | 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.