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 | Pna21 (33) | 19.010 | 17.775 | 5.861 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 18.859 | 17.159 | 5.728 | 90.00 | 90.00 | 90.00 | -1345.806 eV | 1.09% | Download CIF |
| MACE-OFF | Pna21 (33) | 18.810 | 17.484 | 5.723 | 90.00 | 90.00 | 90.00 | -155985.055 kJ/mol | 0.84% | Download CIF |
| UMA Best | Pna21 (33) | 18.967 | 17.738 | 5.845 | 90.00 | 90.00 | 90.00 | -1340.484 eV | 0.12% | Download CIF |
| GAFF+MACE | Pna21 (33) | 18.415 | 17.037 | 5.901 | 90.00 | 90.00 | 90.00 | -1345.755 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 18.507 | 17.186 | 5.908 | 90.00 | 90.00 | 90.00 | -155985.009 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | Pna21 (33) | 18.560 | 17.392 | 6.037 | 90.00 | 90.00 | 90.00 | -1340.350 eV | 1.25% | 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.