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) | 9.919 | 9.880 | 5.152 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 9.875 | 9.413 | 5.163 | 90.00 | 90.00 | 90.00 | -324.567 eV | 0.90% | Download CIF |
| MACE-OFF | Pna21 (33) | 10.012 | 9.728 | 5.143 | 90.00 | 90.00 | 90.00 | -54689.332 kJ/mol | 0.44% | Download CIF |
| UMA Best | Pna21 (33) | 10.021 | 9.920 | 5.186 | 90.00 | 90.00 | 90.00 | -322.577 eV | 0.35% | Download CIF |
| GAFF+MACE | Pna21 (33) | 8.974 | 9.419 | 5.524 | 90.00 | 90.00 | 90.00 | -324.778 eV | 3.57% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 8.654 | 9.533 | 5.777 | 90.00 | 90.00 | 90.00 | -54689.314 kJ/mol | 4.73% | Download CIF |
| GAFF+UMA | Pna21 (33) | 8.969 | 9.813 | 5.840 | 90.00 | 90.00 | 90.00 | -322.406 eV | 3.93% | 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.