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) | 9.399 | 15.222 | 12.912 | 90.00 | 114.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.103 | 13.887 | 13.288 | 90.00 | 112.51 | 90.00 | -1110.727 eV | 2.61% | Download CIF |
| MACE-OFF | P21/c (14) | 9.298 | 15.113 | 12.812 | 90.00 | 114.87 | 90.00 | -116695.187 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 9.402 | 15.230 | 12.917 | 90.00 | 114.02 | 90.00 | -1106.663 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.112 | 13.887 | 13.276 | 90.00 | 112.66 | 90.00 | -1110.719 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.308 | 14.910 | 12.772 | 90.00 | 114.69 | 90.00 | -116695.231 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.314 | 15.392 | 13.080 | 90.00 | 114.61 | 90.00 | -1106.588 eV | 0.61% | 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.