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) | 12.150 | 7.924 | 14.825 | 90.00 | 118.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.635 | 7.985 | 14.642 | 90.00 | 115.45 | 90.00 | -882.829 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 12.093 | 7.992 | 14.544 | 90.00 | 120.03 | 90.00 | -129782.172 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 12.225 | 8.016 | 14.973 | 90.00 | 117.99 | 90.00 | -878.580 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.219 | 7.882 | 14.702 | 90.00 | 111.07 | 90.00 | -882.355 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.093 | 7.999 | 14.521 | 90.00 | 120.03 | 90.00 | -129782.169 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.081 | 8.097 | 14.963 | 90.00 | 117.63 | 90.00 | -878.573 eV | 0.65% | 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.