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) | 10.661 | 14.153 | 9.041 | 90.00 | 110.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.403 | 14.517 | 8.682 | 90.00 | 110.64 | 90.00 | -838.668 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 10.526 | 13.956 | 8.790 | 90.00 | 111.92 | 90.00 | -97275.761 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 10.664 | 14.055 | 8.940 | 90.00 | 110.92 | 90.00 | -835.410 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.404 | 14.515 | 8.680 | 90.00 | 110.55 | 90.00 | -838.668 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.536 | 13.940 | 8.770 | 90.00 | 112.02 | 90.00 | -97275.766 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.715 | 14.136 | 8.855 | 90.00 | 110.08 | 90.00 | -835.343 eV | 0.51% | 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.