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) | 22.463 | 13.039 | 4.699 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 22.078 | 13.131 | 4.479 | 90.00 | 90.00 | 90.00 | -883.297 eV | 1.18% | Download CIF |
| MACE-OFF | Pna21 (33) | 22.185 | 12.896 | 4.666 | 90.00 | 90.00 | 90.00 | -117704.162 kJ/mol | 0.51% | Download CIF |
| UMA Best | Pna21 (33) | 22.487 | 13.037 | 4.698 | 90.00 | 90.00 | 90.00 | -881.000 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 21.538 | 12.413 | 4.737 | 90.00 | 90.00 | 90.00 | -883.328 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 21.933 | 11.684 | 5.169 | 90.00 | 90.00 | 90.00 | -117704.144 kJ/mol | 3.79% | Download CIF |
| GAFF+UMA | Pna21 (33) | 21.521 | 12.314 | 4.972 | 90.00 | 90.00 | 90.00 | -880.827 eV | 2.59% | 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.