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) | 9.377 | 15.424 | 11.304 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.784 | 11.170 | 14.911 | 90.00 | 90.00 | 90.00 | -1033.093 eV | 10.64% | Download CIF |
| MACE-OFF | Pbca (61) | 8.836 | 15.128 | 11.170 | 90.00 | 90.00 | 90.00 | -196050.075 kJ/mol | 1.48% | Download CIF |
| UMA | Pbca (61) | 9.651 | 15.632 | 11.511 | 90.00 | 90.00 | 90.00 | -1030.233 eV | 1.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.794 | 11.166 | 14.903 | 90.00 | 90.00 | 90.00 | -1033.091 eV | 10.65% | Download CIF |
| GAFF+MACE-OFF Best | Pbca (61) | 9.377 | 15.424 | 11.304 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.934 | 15.605 | 11.285 | 90.00 | 90.00 | 90.00 | -1030.198 eV | 1.21% | 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.