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 | Pbca (61) | 8.313 | 14.340 | 12.869 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.997 | 13.787 | 12.127 | 90.00 | 90.00 | 90.00 | -1050.705 eV | 2.24% | Download CIF |
| MACE-OFF | Pbca (61) | 7.955 | 14.027 | 12.644 | 90.00 | 90.00 | 90.00 | -135074.227 kJ/mol | 1.37% | Download CIF |
| UMA Best | Pbca (61) | 8.257 | 14.135 | 12.759 | 90.00 | 90.00 | 90.00 | -1047.629 eV | 0.49% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.993 | 13.674 | 12.131 | 90.00 | 90.00 | 90.00 | -1050.724 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.590 | 12.942 | 12.639 | 90.00 | 90.00 | 90.00 | -135074.250 kJ/mol | 2.48% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.543 | 13.542 | 12.822 | 90.00 | 90.00 | 90.00 | -1047.569 eV | 1.45% | 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.