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) | 5.742 | 14.384 | 14.011 | 90.00 | 109.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.917 | 13.640 | 13.936 | 90.00 | 111.25 | 90.00 | -748.763 eV | 1.65% | Download CIF |
| MACE-OFF | P21/c (14) | 5.657 | 14.066 | 13.812 | 90.00 | 109.66 | 90.00 | -77158.818 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 5.745 | 14.392 | 14.017 | 90.00 | 109.18 | 90.00 | -746.985 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.934 | 13.806 | 13.844 | 90.00 | 112.28 | 90.00 | -748.631 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.890 | 13.824 | 13.780 | 90.00 | 112.54 | 90.00 | -77158.725 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.917 | 13.999 | 13.963 | 90.00 | 112.02 | 90.00 | -746.887 eV | 1.27% | 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.