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) | 14.099 | 8.227 | 15.914 | 90.00 | 118.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.168 | 8.359 | 15.130 | 90.00 | 113.77 | 90.00 | -1031.874 eV | 2.66% | Download CIF |
| MACE-OFF Best | P21/c (14) | 14.118 | 8.149 | 15.822 | 90.00 | 119.24 | 90.00 | -170402.405 kJ/mol | 0.32% | Download CIF |
| UMA | P21/c (14) | 14.227 | 8.292 | 16.029 | 90.00 | 118.87 | 90.00 | -1026.282 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.110 | 8.420 | 14.941 | 90.00 | 113.56 | 90.00 | -1031.763 eV | 3.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.916 | 8.153 | 15.832 | 90.00 | 119.12 | 90.00 | -170401.937 kJ/mol | 0.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.014 | 8.452 | 16.026 | 90.00 | 118.42 | 90.00 | -1025.919 eV | 0.71% | 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.