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) | 14.795 | 6.383 | 8.942 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 14.478 | 6.177 | 9.089 | 90.00 | 90.00 | 90.00 | -514.971 eV | 1.17% | Download CIF |
| MACE-OFF | Pna21 (33) | 13.820 | 6.616 | 9.183 | 90.00 | 90.00 | 90.00 | -87670.752 kJ/mol | 2.16% | Download CIF |
| UMA Best | Pna21 (33) | 14.799 | 6.387 | 8.948 | 90.00 | 90.00 | 90.00 | -513.105 eV | 0.03% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.419 | 6.129 | 9.114 | 90.00 | 90.00 | 90.00 | -514.966 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.437 | 6.332 | 8.914 | 90.00 | 90.00 | 90.00 | -87670.656 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.872 | 6.207 | 8.978 | 90.00 | 90.00 | 90.00 | -513.043 eV | 0.61% | 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.