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) | 7.182 | 5.761 | 28.276 | 90.00 | 92.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.171 | 5.739 | 27.942 | 90.00 | 92.56 | 90.00 | -830.008 eV | 0.31% | Download CIF |
| MACE-OFF | P21/c (14) | 6.914 | 5.664 | 28.022 | 90.00 | 93.07 | 90.00 | -88646.500 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 7.179 | 5.756 | 28.269 | 90.00 | 92.76 | 90.00 | -828.184 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.152 | 5.737 | 27.796 | 90.00 | 92.49 | 90.00 | -829.860 eV | 0.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.867 | 5.668 | 28.133 | 90.00 | 92.25 | 90.00 | -88646.478 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.188 | 5.753 | 28.293 | 90.00 | 91.82 | 90.00 | -828.088 eV | 0.13% | 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.