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) | 11.973 | 9.393 | 12.182 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.462 | 9.150 | 12.021 | 90.00 | 90.00 | 90.00 | -882.331 eV | 1.36% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.535 | 9.336 | 11.714 | 90.00 | 90.00 | 90.00 | -89735.761 kJ/mol | 1.35% | Download CIF |
| UMA Best | Pna21 (33) | 11.902 | 9.351 | 12.129 | 90.00 | 90.00 | 90.00 | -878.661 eV | 0.25% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.705 | 9.075 | 11.964 | 90.00 | 90.00 | 90.00 | -882.224 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.712 | 9.192 | 11.657 | 90.00 | 90.00 | 90.00 | -89735.744 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.042 | 9.137 | 11.972 | 90.00 | 90.00 | 90.00 | -878.574 eV | 0.84% | 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.