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) | 11.703 | 11.273 | 8.807 | 90.00 | 110.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.526 | 11.011 | 8.734 | 90.00 | 112.21 | 90.00 | -711.780 eV | 0.90% | Download CIF |
| MACE-OFF | P21/c (14) | 11.522 | 10.974 | 8.665 | 90.00 | 111.41 | 90.00 | -95057.195 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 11.703 | 11.277 | 8.803 | 90.00 | 110.87 | 90.00 | -710.212 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.105 | 10.862 | 8.905 | 90.00 | 111.38 | 90.00 | -711.762 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.445 | 10.955 | 8.715 | 90.00 | 111.54 | 90.00 | -95057.192 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.402 | 11.080 | 8.850 | 90.00 | 110.83 | 90.00 | -710.163 eV | 0.80% | 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.