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) | 5.923 | 24.408 | 9.879 | 90.00 | 112.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.729 | 24.929 | 9.654 | 90.00 | 114.02 | 90.00 | -847.159 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 5.823 | 23.863 | 9.696 | 90.00 | 111.74 | 90.00 | -88939.344 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 5.927 | 24.416 | 9.903 | 90.00 | 112.66 | 90.00 | -846.667 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.755 | 24.869 | 9.554 | 90.00 | 112.21 | 90.00 | -846.805 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.756 | 24.249 | 9.503 | 90.00 | 110.29 | 90.00 | -88939.380 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.849 | 24.862 | 9.679 | 90.00 | 110.72 | 90.00 | -846.514 eV | 1.04% | 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.