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) | 8.333 | 14.460 | 16.004 | 90.00 | 110.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.274 | 14.166 | 14.736 | 90.00 | 106.86 | 90.00 | -1186.846 eV | 2.07% | Download CIF |
| MACE-OFF | P21/c (14) | 8.279 | 14.326 | 15.793 | 90.00 | 109.59 | 90.00 | -153174.098 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21/c (14) | 8.306 | 14.393 | 15.937 | 90.00 | 109.95 | 90.00 | -1181.860 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.609 | 14.076 | 14.498 | 90.00 | 109.74 | 90.00 | -1186.918 eV | 2.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.359 | 14.441 | 15.239 | 90.00 | 108.84 | 90.00 | -153174.104 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.353 | 15.230 | 15.263 | 90.00 | 110.50 | 90.00 | -1181.617 eV | 1.74% | 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.