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) | 11.905 | 9.788 | 16.351 | 90.00 | 109.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.450 | 10.100 | 16.886 | 90.00 | 114.15 | 90.00 | -1246.395 eV | 2.13% | Download CIF |
| MACE-OFF | P21/c (14) | 11.699 | 9.861 | 16.430 | 90.00 | 109.22 | 90.00 | -152765.042 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21/c (14) | 11.909 | 9.790 | 16.359 | 90.00 | 109.63 | 90.00 | -1241.495 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.814 | 9.934 | 16.255 | 90.00 | 109.65 | 90.00 | -1245.671 eV | 0.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.773 | 9.879 | 16.872 | 90.00 | 106.96 | 90.00 | -152765.102 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.922 | 9.999 | 17.150 | 90.00 | 107.91 | 90.00 | -1238.407 eV | 1.36% | 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.