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) | 21.209 | 5.280 | 6.246 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 17.994 | 5.331 | 7.450 | 90.00 | 90.00 | 90.00 | -405.797 eV | 5.90% | Download CIF |
| MACE-OFF Best | Pna21 (33) | 21.021 | 5.126 | 6.224 | 90.00 | 90.00 | 90.00 | -85149.985 kJ/mol | 0.69% | Download CIF |
| UMA | Pna21 (33) | 21.642 | 5.353 | 6.377 | 90.00 | 90.00 | 90.00 | -404.008 eV | 0.92% | Download CIF |
| GAFF+MACE | Pna21 (33) | 17.867 | 5.266 | 7.605 | 90.00 | 90.00 | 90.00 | -405.808 eV | 6.30% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 21.108 | 5.067 | 6.182 | 90.00 | 90.00 | 90.00 | -85150.068 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | Pna21 (33) | 21.719 | 5.145 | 6.575 | 90.00 | 90.00 | 90.00 | -403.907 eV | 1.71% | 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.