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) | 9.584 | 19.539 | 11.013 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.692 | 20.121 | 10.130 | 90.00 | 90.00 | 90.00 | -1416.159 eV | 2.02% | Download CIF |
| MACE-OFF | Pbca (61) | 9.498 | 19.613 | 10.702 | 90.00 | 90.00 | 90.00 | -161295.336 kJ/mol | 0.68% | Download CIF |
| UMA Best | Pbca (61) | 9.586 | 19.547 | 11.017 | 90.00 | 90.00 | 90.00 | -1410.236 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.482 | 20.981 | 10.030 | 90.00 | 90.00 | 90.00 | -1416.293 eV | 2.89% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.985 | 20.179 | 11.098 | 90.00 | 90.00 | 90.00 | -161295.609 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.173 | 20.680 | 11.052 | 90.00 | 90.00 | 90.00 | -1409.707 eV | 1.75% | 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.