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) | 4.633 | 24.671 | 11.432 | 90.00 | 109.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.667 | 24.866 | 11.237 | 90.00 | 108.96 | 90.00 | -858.731 eV | 0.55% | Download CIF |
| MACE-OFF | P21/c (14) | 4.339 | 25.443 | 10.970 | 90.00 | 108.93 | 90.00 | -89195.363 kJ/mol | 2.27% | Download CIF |
| UMA Best | P21/c (14) | 4.645 | 24.743 | 11.438 | 90.00 | 109.28 | 90.00 | -856.447 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.648 | 25.048 | 11.137 | 90.00 | 107.83 | 90.00 | -858.629 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.350 | 25.584 | 10.918 | 90.00 | 107.99 | 90.00 | -89195.326 kJ/mol | 2.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.632 | 24.956 | 11.292 | 90.00 | 108.15 | 90.00 | -856.396 eV | 0.49% | 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.