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) | 8.047 | 22.485 | 9.715 | 90.00 | 118.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.023 | 22.054 | 8.766 | 90.00 | 113.67 | 90.00 | -1070.495 eV | 2.44% | Download CIF |
| MACE-OFF | P21/c (14) | 7.724 | 21.925 | 9.168 | 90.00 | 115.66 | 90.00 | -112403.424 kJ/mol | 2.28% | Download CIF |
| UMA Best | P21/c (14) | 8.048 | 22.499 | 9.717 | 90.00 | 118.41 | 90.00 | -1066.373 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.443 | 20.903 | 9.602 | 90.00 | 117.95 | 90.00 | -1070.131 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.983 | 21.121 | 9.339 | 90.00 | 115.47 | 90.00 | -112403.360 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.336 | 21.216 | 9.686 | 90.00 | 117.09 | 90.00 | -1066.292 eV | 1.71% | 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.