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) | 12.333 | 9.529 | 20.958 | 90.00 | 123.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.588 | 9.573 | 20.676 | 90.00 | 123.03 | 90.00 | -1421.785 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 12.163 | 9.257 | 20.825 | 90.00 | 124.60 | 90.00 | -144793.191 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 12.337 | 9.532 | 20.961 | 90.00 | 123.89 | 90.00 | -1420.145 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.497 | 9.355 | 20.662 | 90.00 | 123.84 | 90.00 | -1422.600 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.118 | 9.207 | 20.841 | 90.00 | 124.31 | 90.00 | -144793.200 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.277 | 9.416 | 20.749 | 90.00 | 121.67 | 90.00 | -1419.997 eV | 0.64% | 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.