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) | 12.885 | 5.627 | 25.767 | 90.00 | 92.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.921 | 5.568 | 24.568 | 90.00 | 94.65 | 90.00 | -1256.454 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 12.761 | 5.406 | 25.563 | 90.00 | 93.25 | 90.00 | -145553.628 kJ/mol | 0.99% | Download CIF |
| UMA Best | P21/c (14) | 12.889 | 5.628 | 25.773 | 90.00 | 92.79 | 90.00 | -1250.433 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.768 | 5.536 | 24.855 | 90.00 | 96.63 | 90.00 | -1256.391 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.825 | 5.459 | 25.400 | 90.00 | 95.80 | 90.00 | -145553.569 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.894 | 5.594 | 25.854 | 90.00 | 95.94 | 90.00 | -1250.404 eV | 0.46% | 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.