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) | 15.296 | 9.989 | 15.769 | 90.00 | 120.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.247 | 9.993 | 15.701 | 90.00 | 120.33 | 90.00 | -1464.527 eV | 0.16% | Download CIF |
| MACE-OFF | P21/c (14) | 15.058 | 9.932 | 15.463 | 90.00 | 120.64 | 90.00 | -148263.514 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 15.303 | 9.994 | 15.772 | 90.00 | 120.62 | 90.00 | -1458.357 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.267 | 9.855 | 15.664 | 90.00 | 117.88 | 90.00 | -1464.507 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.195 | 9.638 | 15.691 | 90.00 | 119.31 | 90.00 | -148263.362 kJ/mol | 0.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.402 | 9.703 | 15.936 | 90.00 | 119.25 | 90.00 | -1458.210 eV | 0.90% | 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.