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) | 12.186 | 8.776 | 20.413 | 90.00 | 104.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.128 | 8.249 | 20.012 | 90.00 | 105.71 | 90.00 | -1362.291 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 11.801 | 8.549 | 20.013 | 90.00 | 105.41 | 90.00 | -156141.068 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 12.151 | 8.749 | 20.257 | 90.00 | 105.16 | 90.00 | -1357.554 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.082 | 8.217 | 20.113 | 90.00 | 105.42 | 90.00 | -1362.289 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.598 | 8.462 | 20.421 | 90.00 | 104.87 | 90.00 | -156141.182 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.031 | 8.527 | 20.548 | 90.00 | 104.92 | 90.00 | -1357.623 eV | 0.83% | 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.