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) | 11.599 | 19.104 | 19.942 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 11.504 | 19.275 | 20.254 | 90.00 | 90.00 | 90.00 | -3134.413 eV | 0.55% | Download CIF |
| MACE-OFF | Pbca (61) | 11.462 | 18.951 | 19.795 | 90.00 | 90.00 | 90.00 | -404490.569 kJ/mol | 0.45% | Download CIF |
| UMA Best | Pbca (61) | 11.710 | 19.174 | 20.006 | 90.00 | 90.00 | 90.00 | -3119.439 eV | 0.27% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.455 | 19.416 | 20.061 | 90.00 | 90.00 | 90.00 | -3133.961 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.444 | 19.218 | 19.772 | 90.00 | 90.00 | 90.00 | -404490.314 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.726 | 19.384 | 19.914 | 90.00 | 90.00 | 90.00 | -3119.334 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.