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) | 7.806 | 9.901 | 29.307 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.970 | 9.942 | 27.672 | 90.00 | 90.00 | 90.00 | -1502.201 eV | 1.35% | Download CIF |
| MACE-OFF | Pbca (61) | 7.692 | 9.780 | 28.923 | 90.00 | 90.00 | 90.00 | -177645.338 kJ/mol | 0.66% | Download CIF |
| UMA Best | Pbca (61) | 7.807 | 9.898 | 29.309 | 90.00 | 90.00 | 90.00 | -1502.201 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.026 | 9.916 | 27.337 | 90.00 | 90.00 | 90.00 | -1502.176 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.887 | 9.820 | 27.850 | 90.00 | 90.00 | 90.00 | -177645.236 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.930 | 9.855 | 28.151 | 90.00 | 90.00 | 90.00 | -1502.086 eV | 1.00% | 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.