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) | 6.912 | 24.975 | 10.811 | 90.00 | 118.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.093 | 23.717 | 11.097 | 90.00 | 122.14 | 90.00 | -1030.877 eV | 2.02% | Download CIF |
| MACE-OFF | P21/c (14) | 6.895 | 24.444 | 10.297 | 90.00 | 118.25 | 90.00 | -112262.114 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 6.916 | 24.984 | 10.813 | 90.00 | 118.79 | 90.00 | -1027.269 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.107 | 23.075 | 11.388 | 90.00 | 122.64 | 90.00 | -1030.845 eV | 2.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.037 | 22.472 | 11.141 | 90.00 | 120.70 | 90.00 | -112261.971 kJ/mol | 2.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.061 | 23.177 | 11.304 | 90.00 | 120.46 | 90.00 | -1027.135 eV | 2.47% | 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.