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) | 7.931 | 12.530 | 12.630 | 90.00 | 122.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.676 | 11.547 | 12.933 | 90.00 | 122.46 | 90.00 | -706.834 eV | 2.27% | Download CIF |
| MACE-OFF | P21/c (14) | 7.838 | 11.734 | 12.640 | 90.00 | 122.73 | 90.00 | -80647.541 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 7.928 | 12.522 | 12.638 | 90.00 | 122.81 | 90.00 | -704.947 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.692 | 11.455 | 13.062 | 90.00 | 122.74 | 90.00 | -706.844 eV | 2.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.757 | 11.794 | 12.878 | 90.00 | 123.65 | 90.00 | -80647.560 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.855 | 12.200 | 13.203 | 90.00 | 123.79 | 90.00 | -704.798 eV | 1.45% | 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.