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) | 7.427 | 11.388 | 39.447 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.460 | 11.478 | 38.254 | 90.00 | 90.00 | 90.00 | -2331.349 eV | 0.71% | Download CIF |
| MACE-OFF | Pbca (61) | 7.287 | 11.070 | 38.882 | 90.00 | 90.00 | 90.00 | -241654.897 kJ/mol | 1.02% | Download CIF |
| UMA Best | Pbca (61) | 7.428 | 11.391 | 39.454 | 90.00 | 90.00 | 90.00 | -2321.980 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.564 | 11.451 | 37.549 | 90.00 | 90.00 | 90.00 | -2331.483 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.347 | 11.095 | 38.695 | 90.00 | 90.00 | 90.00 | -241654.348 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.596 | 11.340 | 38.940 | 90.00 | 90.00 | 90.00 | -2321.726 eV | 0.67% | 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.