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) | 7.575 | 13.414 | 46.379 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.444 | 13.310 | 45.456 | 90.00 | 90.00 | 90.00 | -3296.251 eV | 0.75% | Download CIF |
| MACE-OFF Best | Pbca (61) | 7.558 | 13.343 | 46.189 | 90.00 | 90.00 | 90.00 | -384537.544 kJ/mol | 0.19% | Download CIF |
| UMA | Pbca (61) | 7.609 | 13.489 | 46.491 | 90.00 | 90.00 | 90.00 | -3280.732 eV | 0.21% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.413 | 13.342 | 45.463 | 90.00 | 90.00 | 90.00 | -3296.282 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.585 | 13.228 | 45.162 | 90.00 | 90.00 | 90.00 | -384537.967 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.681 | 13.512 | 46.126 | 90.00 | 90.00 | 90.00 | -3280.208 eV | 0.45% | 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.