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) | 7.829 | 16.428 | 8.671 | 90.00 | 92.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.669 | 16.130 | 8.547 | 90.00 | 92.27 | 90.00 | -754.268 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 7.715 | 15.974 | 8.372 | 90.00 | 94.40 | 90.00 | -81175.903 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 7.834 | 16.438 | 8.673 | 90.00 | 92.58 | 90.00 | -749.955 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.684 | 16.159 | 8.434 | 90.00 | 92.22 | 90.00 | -754.264 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.767 | 15.979 | 8.308 | 90.00 | 94.77 | 90.00 | -81175.904 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.878 | 16.427 | 8.473 | 90.00 | 93.71 | 90.00 | -749.958 eV | 0.59% | 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.