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) | 16.271 | 7.653 | 20.245 | 90.00 | 91.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.812 | 7.693 | 20.008 | 90.00 | 93.37 | 90.00 | -1666.245 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 15.881 | 7.507 | 19.594 | 90.00 | 90.44 | 90.00 | -195380.605 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 16.219 | 7.616 | 20.072 | 90.00 | 91.16 | 90.00 | -1661.613 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.054 | 7.624 | 20.027 | 90.00 | 92.20 | 90.00 | -1665.920 eV | 0.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.061 | 7.517 | 19.436 | 90.00 | 90.61 | 90.00 | -195380.495 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.249 | 7.653 | 19.848 | 90.00 | 91.53 | 90.00 | -1661.537 eV | 0.37% | 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.