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) | 8.799 | 15.962 | 13.116 | 90.00 | 121.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.273 | 14.985 | 12.804 | 90.00 | 118.68 | 90.00 | -1021.436 eV | 2.53% | Download CIF |
| MACE-OFF | P21/c (14) | 8.721 | 15.682 | 13.081 | 90.00 | 120.97 | 90.00 | -134723.355 kJ/mol | 0.49% | Download CIF |
| UMA Best | P21/c (14) | 8.802 | 15.969 | 13.123 | 90.00 | 121.01 | 90.00 | -1019.395 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.311 | 17.282 | 13.135 | 90.00 | 123.25 | 90.00 | -1020.923 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.295 | 16.524 | 13.194 | 90.00 | 122.02 | 90.00 | -134723.376 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.361 | 16.920 | 13.285 | 90.00 | 122.44 | 90.00 | -1019.300 eV | 2.18% | 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.