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 (4) | 10.725 | 6.266 | 19.635 | 90.00 | 90.77 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.858 | 6.097 | 20.463 | 90.00 | 92.23 | 90.00 | -880.454 eV | 2.63% | Download CIF |
| MACE-OFF | P21 (4) | 10.554 | 6.198 | 19.507 | 90.00 | 91.11 | 90.00 | -93543.190 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21 (4) | 10.728 | 6.271 | 19.665 | 90.00 | 90.82 | 90.00 | -878.766 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 10.000 | 6.120 | 20.517 | 90.00 | 90.75 | 90.00 | -880.157 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.229 | 6.179 | 20.039 | 90.00 | 90.42 | 90.00 | -93543.094 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21 (4) | 10.482 | 6.267 | 20.226 | 90.00 | 90.14 | 90.00 | -878.661 eV | 0.94% | 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.