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) | 9.625 | 9.879 | 9.568 | 90.00 | 118.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.415 | 9.640 | 9.226 | 90.00 | 118.96 | 90.00 | -518.403 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 9.370 | 9.745 | 9.297 | 90.00 | 117.67 | 90.00 | -82350.716 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 9.588 | 9.861 | 9.531 | 90.00 | 118.04 | 90.00 | -513.903 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.359 | 9.655 | 9.223 | 90.00 | 118.98 | 90.00 | -518.405 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.180 | 9.807 | 9.235 | 90.00 | 116.55 | 90.00 | -82350.718 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.378 | 9.953 | 9.495 | 90.00 | 116.79 | 90.00 | -513.908 eV | 0.80% | 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.