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) | 8.900 | 13.608 | 6.762 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 8.912 | 13.543 | 6.750 | 90.00 | 90.00 | 90.00 | -487.972 eV | 0.13% | Download CIF |
| MACE-OFF | Pna21 (33) | 9.200 | 13.543 | 7.030 | 90.00 | 90.00 | 90.00 | -104366.518 kJ/mol | 1.30% | Download CIF |
| UMA | Pna21 (33) | 9.067 | 13.935 | 6.902 | 90.00 | 90.00 | 90.00 | -483.963 eV | 1.06% | Download CIF |
| GAFF+MACE | Pna21 (33) | 9.034 | 13.441 | 6.734 | 90.00 | 90.00 | 90.00 | -487.924 eV | 0.52% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 9.071 | 13.645 | 7.174 | 90.00 | 90.00 | 90.00 | -104366.861 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | Pna21 (33) | 9.080 | 13.919 | 6.929 | 90.00 | 90.00 | 90.00 | -483.951 eV | 1.13% | 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.