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) | 10.068 | 15.464 | 16.344 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.213 | 16.089 | 16.403 | 90.00 | 90.00 | 90.00 | -1671.853 eV | 0.97% | Download CIF |
| MACE-OFF Best | Pbca (61) | 10.108 | 15.540 | 16.134 | 90.00 | 90.00 | 90.00 | -279131.094 kJ/mol | 0.36% | Download CIF |
| UMA | Pbca (61) | 10.183 | 15.634 | 16.506 | 90.00 | 90.00 | 90.00 | -1665.748 eV | 0.54% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.192 | 16.086 | 16.409 | 90.00 | 90.00 | 90.00 | -1671.848 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.967 | 15.733 | 16.195 | 90.00 | 90.00 | 90.00 | -279130.962 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.218 | 15.693 | 16.478 | 90.00 | 90.00 | 90.00 | -1665.458 eV | 0.63% | 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.