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) | 12.153 | 16.030 | 8.973 | 90.00 | 97.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.075 | 15.805 | 8.846 | 90.00 | 99.82 | 90.00 | -1138.264 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 12.059 | 15.961 | 8.896 | 90.00 | 96.94 | 90.00 | -132956.068 kJ/mol | 0.41% | Download CIF |
| UMA Best | P21/c (14) | 12.194 | 16.043 | 8.985 | 90.00 | 97.55 | 90.00 | -1135.726 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.839 | 15.863 | 8.949 | 90.00 | 100.48 | 90.00 | -1138.191 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.634 | 16.004 | 8.979 | 90.00 | 96.14 | 90.00 | -132956.243 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.015 | 16.045 | 9.060 | 90.00 | 98.07 | 90.00 | -1135.627 eV | 0.40% | 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.