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) | 14.959 | 20.062 | 13.742 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 14.996 | 19.760 | 14.213 | 90.00 | 90.00 | 90.00 | -2787.278 eV | 0.86% | Download CIF |
| MACE-OFF | Pna21 (33) | 14.659 | 19.926 | 13.577 | 90.00 | 90.00 | 90.00 | -291770.647 kJ/mol | 0.65% | Download CIF |
| UMA Best | Pna21 (33) | 14.961 | 20.067 | 13.746 | 90.00 | 90.00 | 90.00 | -2780.073 eV | 0.01% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.921 | 19.762 | 14.203 | 90.00 | 90.00 | 90.00 | -2786.906 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.595 | 19.912 | 13.586 | 90.00 | 90.00 | 90.00 | -291770.156 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.866 | 20.043 | 13.832 | 90.00 | 90.00 | 90.00 | -2779.593 eV | 0.23% | 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.