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) | 12.030 | 19.849 | 19.047 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.034 | 19.839 | 19.061 | 90.00 | 90.00 | 90.00 | -3115.293 eV | 0.03% | Download CIF |
| MACE-OFF | Pbca (61) | 11.910 | 19.390 | 18.794 | 90.00 | 90.00 | 90.00 | -355790.045 kJ/mol | 0.77% | Download CIF |
| UMA Best | Pbca (61) | 12.033 | 19.849 | 19.047 | 90.00 | 90.00 | 90.00 | -3103.234 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.089 | 18.705 | 20.074 | 90.00 | 90.00 | 90.00 | -3115.673 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.943 | 19.220 | 18.923 | 90.00 | 90.00 | 90.00 | -355790.065 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.947 | 19.754 | 19.297 | 90.00 | 90.00 | 90.00 | -3102.643 eV | 0.41% | 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.