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) | 12.233 | 16.347 | 16.762 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.946 | 16.372 | 16.434 | 90.00 | 90.00 | 90.00 | -2409.688 eV | 0.74% | Download CIF |
| MACE-OFF | Pbca (61) | 12.002 | 16.395 | 16.374 | 90.00 | 90.00 | 90.00 | -313918.602 kJ/mol | 0.75% | Download CIF |
| UMA Best | Pbca (61) | 12.242 | 16.303 | 16.862 | 90.00 | 90.00 | 90.00 | -2394.692 eV | 0.16% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.984 | 16.375 | 16.361 | 90.00 | 90.00 | 90.00 | -2409.699 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.026 | 16.415 | 16.272 | 90.00 | 90.00 | 90.00 | -313918.596 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.371 | 16.315 | 16.651 | 90.00 | 90.00 | 90.00 | -2394.344 eV | 0.33% | 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.