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) | 20.317 | 5.092 | 13.936 | 90.00 | 102.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 21.240 | 5.288 | 12.910 | 90.00 | 104.17 | 90.00 | -916.323 eV | 2.74% | Download CIF |
| MACE-OFF | P21/c (14) | 20.185 | 5.069 | 13.524 | 90.00 | 101.61 | 90.00 | -143860.869 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 20.452 | 5.107 | 14.037 | 90.00 | 102.88 | 90.00 | -911.863 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.367 | 5.071 | 13.440 | 90.00 | 107.66 | 90.00 | -916.077 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 21.225 | 4.882 | 14.712 | 90.00 | 109.59 | 90.00 | -143859.887 kJ/mol | 2.98% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.450 | 4.940 | 14.753 | 90.00 | 109.79 | 90.00 | -911.064 eV | 3.04% | 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.