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) | 14.328 | 15.292 | 8.673 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 14.273 | 14.960 | 8.485 | 90.00 | 90.00 | 90.00 | -1243.872 eV | 0.79% | Download CIF |
| MACE-OFF | Pna21 (33) | 14.028 | 14.985 | 8.231 | 90.00 | 90.00 | 90.00 | -141391.747 kJ/mol | 1.53% | Download CIF |
| UMA Best | Pna21 (33) | 14.320 | 15.206 | 8.542 | 90.00 | 90.00 | 90.00 | -1239.759 eV | 0.36% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.401 | 14.978 | 8.437 | 90.00 | 90.00 | 90.00 | -1243.802 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.009 | 15.134 | 8.160 | 90.00 | 90.00 | 90.00 | -141391.845 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.285 | 15.256 | 8.430 | 90.00 | 90.00 | 90.00 | -1240.042 eV | 0.56% | 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.