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) | 10.558 | 16.971 | 8.182 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.396 | 17.176 | 7.795 | 90.00 | 90.00 | 90.00 | -913.098 eV | 1.24% | Download CIF |
| MACE-OFF | Pna21 (33) | 10.406 | 16.760 | 7.958 | 90.00 | 90.00 | 90.00 | -115931.830 kJ/mol | 0.90% | Download CIF |
| UMA Best | Pna21 (33) | 10.566 | 16.977 | 8.183 | 90.00 | 90.00 | 90.00 | -909.886 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.400 | 17.415 | 7.426 | 90.00 | 90.00 | 90.00 | -913.481 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 10.247 | 17.226 | 7.690 | 90.00 | 90.00 | 90.00 | -115931.881 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | Pna21 (33) | 10.550 | 17.725 | 7.593 | 90.00 | 90.00 | 90.00 | -909.775 eV | 1.95% | 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.