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) | 6.723 | 8.821 | 9.698 | 90.00 | 109.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.424 | 8.087 | 7.172 | 90.00 | 105.57 | 90.00 | -341.051 eV | 10.31% | Download CIF |
| MACE-OFF | P21/c (14) | 6.586 | 8.548 | 9.176 | 90.00 | 105.52 | 90.00 | -50232.976 kJ/mol | 2.12% | Download CIF |
| UMA Best | P21/c (14) | 6.724 | 8.822 | 9.706 | 90.00 | 109.44 | 90.00 | -336.861 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.882 | 8.312 | 9.198 | 90.00 | 109.57 | 90.00 | -340.581 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.503 | 8.737 | 9.310 | 90.00 | 106.65 | 90.00 | -50232.827 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.753 | 8.803 | 9.483 | 90.00 | 108.69 | 90.00 | -336.652 eV | 0.56% | 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.