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) | 13.890 | 24.389 | 3.668 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.726 | 24.139 | 3.830 | 90.00 | 90.00 | 90.00 | -878.838 eV | 1.10% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.870 | 24.301 | 3.575 | 90.00 | 90.00 | 90.00 | -119425.059 kJ/mol | 0.51% | Download CIF |
| UMA Best | Pna21 (33) | 13.768 | 24.280 | 3.707 | 90.00 | 90.00 | 90.00 | -874.756 eV | 0.40% | Download CIF |
| GAFF+MACE | Pna21 (33) | 13.419 | 24.203 | 3.930 | 90.00 | 90.00 | 90.00 | -878.827 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.397 | 24.777 | 4.582 | 90.00 | 90.00 | 90.00 | -119424.629 kJ/mol | 7.41% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.919 | 24.687 | 4.562 | 90.00 | 90.00 | 90.00 | -873.850 eV | 6.63% | 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.