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) | 13.078 | 16.937 | 13.947 | 90.00 | 108.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.981 | 16.833 | 13.568 | 90.00 | 106.56 | 90.00 | -1856.958 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 12.972 | 16.492 | 13.565 | 90.00 | 107.98 | 90.00 | -215728.125 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 13.046 | 16.898 | 13.899 | 90.00 | 108.68 | 90.00 | -1850.057 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.000 | 16.808 | 13.561 | 90.00 | 106.74 | 90.00 | -1856.920 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.990 | 16.641 | 13.417 | 90.00 | 107.66 | 90.00 | -215728.161 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.077 | 16.889 | 13.549 | 90.00 | 107.91 | 90.00 | -1849.952 eV | 0.59% | 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.