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) | 18.462 | 6.304 | 13.824 | 90.00 | 105.35 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 18.462 | 6.304 | 13.824 | 90.00 | 105.35 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 17.954 | 6.032 | 13.489 | 90.00 | 107.57 | 90.00 | -98023.557 kJ/mol | 1.79% | Download CIF |
| UMA | P21/c (14) | 18.821 | 6.290 | 13.411 | 90.00 | 106.77 | 90.00 | -1053.375 eV | 0.99% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.462 | 6.304 | 13.824 | 90.00 | 105.35 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.267 | 6.064 | 14.838 | 90.00 | 103.32 | 90.00 | -98023.206 kJ/mol | 4.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.376 | 6.280 | 15.238 | 90.00 | 101.48 | 90.00 | -1053.306 eV | 4.01% | 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.