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) | 7.646 | 25.186 | 12.865 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.652 | 25.038 | 12.903 | 90.00 | 90.00 | 90.00 | -1676.484 eV | 0.16% | Download CIF |
| MACE-OFF | Pbca (61) | 7.422 | 24.859 | 12.702 | 90.00 | 90.00 | 90.00 | -182715.255 kJ/mol | 0.91% | Download CIF |
| UMA Best | Pbca (61) | 7.646 | 25.188 | 12.868 | 90.00 | 90.00 | 90.00 | -1673.021 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.712 | 24.698 | 12.942 | 90.00 | 90.00 | 90.00 | -1676.433 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.566 | 25.147 | 12.279 | 90.00 | 90.00 | 90.00 | -182715.199 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.672 | 25.303 | 12.385 | 90.00 | 90.00 | 90.00 | -1672.845 eV | 0.75% | 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.