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) | 7.744 | 10.928 | 14.435 | 90.00 | 111.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.089 | 11.302 | 13.923 | 90.00 | 128.71 | 90.00 | -778.704 eV | 5.67% | Download CIF |
| MACE-OFF | P21/c (14) | 7.630 | 10.601 | 14.212 | 90.00 | 112.15 | 90.00 | -89369.062 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 7.746 | 10.934 | 14.443 | 90.00 | 111.34 | 90.00 | -776.927 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.874 | 11.192 | 13.780 | 90.00 | 125.68 | 90.00 | -778.790 eV | 4.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.154 | 10.842 | 14.151 | 90.00 | 119.20 | 90.00 | -89368.881 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.407 | 11.011 | 14.350 | 90.00 | 118.02 | 90.00 | -776.784 eV | 2.27% | 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.