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) | 12.217 | 13.467 | 19.500 | 90.00 | 112.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.229 | 13.369 | 19.847 | 90.00 | 115.68 | 90.00 | -2012.454 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 12.121 | 13.438 | 19.296 | 90.00 | 113.54 | 90.00 | -220817.216 kJ/mol | 0.40% | Download CIF |
| UMA Best | P21/c (14) | 12.218 | 13.466 | 19.504 | 90.00 | 112.96 | 90.00 | -2004.824 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.260 | 13.282 | 19.775 | 90.00 | 114.34 | 90.00 | -2012.438 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.038 | 13.352 | 19.301 | 90.00 | 112.52 | 90.00 | -220817.272 kJ/mol | 0.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.218 | 13.416 | 19.615 | 90.00 | 112.64 | 90.00 | -2004.641 eV | 0.19% | 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.