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) | 7.267 | 13.624 | 21.850 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 7.258 | 13.642 | 21.700 | 90.00 | 90.00 | 90.00 | -1531.079 eV | 0.16% | Download CIF |
| MACE-OFF | Pbca (61) | 7.177 | 13.363 | 21.187 | 90.00 | 90.00 | 90.00 | -145409.268 kJ/mol | 1.03% | Download CIF |
| UMA | Pbca (61) | 7.324 | 13.420 | 21.742 | 90.00 | 90.00 | 90.00 | -1526.119 eV | 0.46% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.203 | 13.886 | 21.199 | 90.00 | 90.00 | 90.00 | -1530.853 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.132 | 13.472 | 21.111 | 90.00 | 90.00 | 90.00 | -145409.125 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.219 | 13.783 | 21.340 | 90.00 | 90.00 | 90.00 | -1526.045 eV | 0.69% | 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.