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) | 9.943 | 11.511 | 17.682 | 90.00 | 102.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.689 | 11.042 | 17.951 | 90.00 | 104.21 | 90.00 | -1336.706 eV | 1.52% | Download CIF |
| MACE-OFF | P21/c (14) | 9.098 | 9.600 | 18.613 | 90.00 | 93.81 | 90.00 | -131854.382 kJ/mol | 5.86% | Download CIF |
| UMA Best | P21/c (14) | 9.930 | 11.470 | 17.464 | 90.00 | 102.84 | 90.00 | -1329.271 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.686 | 11.042 | 17.952 | 90.00 | 104.23 | 90.00 | -1336.706 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.865 | 11.370 | 17.067 | 90.00 | 103.27 | 90.00 | -133541.724 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.911 | 11.542 | 17.332 | 90.00 | 102.61 | 90.00 | -1329.179 eV | 0.44% | 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.