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) | 6.338 | 7.245 | 12.886 | 90.00 | 110.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.100 | 6.954 | 12.105 | 90.00 | 111.02 | 90.00 | -376.624 eV | 2.31% | Download CIF |
| MACE-OFF | P21/c (14) | 6.531 | 7.071 | 11.775 | 90.00 | 111.75 | 90.00 | -51260.539 kJ/mol | 2.41% | Download CIF |
| UMA Best | P21/c (14) | 6.357 | 7.268 | 12.936 | 90.00 | 110.96 | 90.00 | -373.777 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.142 | 6.967 | 11.962 | 90.00 | 111.18 | 90.00 | -376.632 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.022 | 7.043 | 12.762 | 90.00 | 111.54 | 90.00 | -51260.420 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.189 | 7.216 | 13.405 | 90.00 | 110.99 | 90.00 | -373.764 eV | 1.13% | 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.