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 | P21/c (14) | 6.950 | 10.608 | 12.730 | 90.00 | 92.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.834 | 10.338 | 12.227 | 90.00 | 91.93 | 90.00 | -655.901 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 6.791 | 10.258 | 12.410 | 90.00 | 91.94 | 90.00 | -78665.874 kJ/mol | 1.44% | Download CIF |
| UMA Best | P21/c (14) | 6.863 | 10.523 | 12.651 | 90.00 | 92.89 | 90.00 | -652.507 eV | 0.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.854 | 10.297 | 12.202 | 90.00 | 90.95 | 90.00 | -655.919 eV | 1.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.802 | 10.198 | 12.370 | 90.00 | 90.74 | 90.00 | -78665.890 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.996 | 10.360 | 12.592 | 90.00 | 90.68 | 90.00 | -652.429 eV | 0.89% | 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.