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) | 16.524 | 8.215 | 16.498 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 16.673 | 7.827 | 16.447 | 90.00 | 90.00 | 90.00 | -1524.477 eV | 0.99% | Download CIF |
| MACE-OFF | Pna21 (33) | 16.531 | 7.954 | 15.898 | 90.00 | 90.00 | 90.00 | -158068.587 kJ/mol | 1.14% | Download CIF |
| UMA Best | Pna21 (33) | 16.514 | 8.206 | 16.492 | 90.00 | 90.00 | 90.00 | -1515.957 eV | 0.03% | Download CIF |
| GAFF+MACE | Pna21 (33) | 16.168 | 8.025 | 16.295 | 90.00 | 90.00 | 90.00 | -1524.356 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 16.374 | 8.081 | 15.874 | 90.00 | 90.00 | 90.00 | -158068.434 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | Pna21 (33) | 16.307 | 8.205 | 16.386 | 90.00 | 90.00 | 90.00 | -1515.920 eV | 0.35% | 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.