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) | 20.972 | 6.868 | 13.181 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 20.779 | 6.797 | 13.045 | 90.00 | 90.00 | 90.00 | -1390.224 eV | 0.50% | Download CIF |
| MACE-OFF | Pna21 (33) | 20.969 | 6.745 | 12.907 | 90.00 | 90.00 | 90.00 | -155844.263 kJ/mol | 0.65% | Download CIF |
| UMA Best | Pna21 (33) | 20.984 | 6.871 | 13.187 | 90.00 | 90.00 | 90.00 | -1380.521 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 20.549 | 6.797 | 13.056 | 90.00 | 90.00 | 90.00 | -1390.221 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 20.381 | 6.817 | 13.084 | 90.00 | 90.00 | 90.00 | -155844.199 kJ/mol | 0.72% | Download CIF |
| GAFF+UMA | Pna21 (33) | 20.534 | 6.947 | 13.386 | 90.00 | 90.00 | 90.00 | -1380.224 eV | 0.80% | 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.