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) | 13.311 | 12.589 | 11.040 | 90.00 | 105.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.227 | 12.346 | 10.943 | 90.00 | 105.39 | 90.00 | -1165.039 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 13.074 | 12.491 | 10.874 | 90.00 | 105.64 | 90.00 | -126987.862 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 13.315 | 12.593 | 11.044 | 90.00 | 105.78 | 90.00 | -1159.709 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.526 | 12.365 | 10.748 | 90.00 | 110.34 | 90.00 | -1164.868 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.649 | 13.983 | 10.512 | 90.00 | 102.74 | 90.00 | -126987.845 kJ/mol | 5.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.855 | 13.996 | 10.855 | 90.00 | 103.69 | 90.00 | -1159.402 eV | 4.16% | 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.