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) | 15.256 | 14.190 | 7.201 | 90.00 | 96.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.098 | 13.683 | 7.170 | 90.00 | 95.25 | 90.00 | -1015.742 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 14.853 | 13.840 | 7.010 | 90.00 | 96.69 | 90.00 | -118446.834 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 15.099 | 14.208 | 7.111 | 90.00 | 97.09 | 90.00 | -1011.866 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.062 | 13.771 | 7.196 | 90.00 | 94.58 | 90.00 | -1015.676 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.766 | 13.984 | 7.069 | 90.00 | 98.05 | 90.00 | -118446.755 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.034 | 14.303 | 7.135 | 90.00 | 98.66 | 90.00 | -1011.932 eV | 0.77% | 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.