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) | 3.898 | 27.960 | 10.358 | 90.00 | 92.65 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 3.898 | 27.960 | 10.358 | 90.00 | 92.65 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 3.782 | 27.691 | 10.065 | 90.00 | 94.34 | 90.00 | -99333.663 kJ/mol | 1.29% | Download CIF |
| UMA | P21/c (14) | 3.900 | 27.984 | 10.361 | 90.00 | 92.65 | 90.00 | -771.945 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.846 | 27.808 | 10.257 | 90.00 | 91.57 | 90.00 | -773.587 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.770 | 27.635 | 10.107 | 90.00 | 94.14 | 90.00 | -99333.633 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.976 | 27.766 | 10.363 | 90.00 | 92.96 | 90.00 | -771.822 eV | 0.48% | 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.