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) | 11.311 | 21.766 | 20.910 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.613 | 21.539 | 20.792 | 90.00 | 90.00 | 90.00 | -3271.146 eV | 1.30% | Download CIF |
| MACE-OFF | Pbca (61) | 10.875 | 21.613 | 20.850 | 90.00 | 90.00 | 90.00 | -330771.649 kJ/mol | 0.81% | Download CIF |
| UMA Best | Pbca (61) | 11.312 | 21.769 | 20.914 | 90.00 | 90.00 | 90.00 | -3261.701 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.479 | 21.531 | 21.099 | 90.00 | 90.00 | 90.00 | -3271.250 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.869 | 21.400 | 20.654 | 90.00 | 90.00 | 90.00 | -330771.480 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.080 | 21.694 | 21.136 | 90.00 | 90.00 | 90.00 | -3261.438 eV | 0.57% | 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.