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) | 5.846 | 18.486 | 8.067 | 90.00 | 110.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.881 | 18.225 | 8.039 | 90.00 | 112.05 | 90.00 | -553.992 eV | 0.51% | Download CIF |
| MACE-OFF | P21/c (14) | 5.941 | 17.617 | 7.967 | 90.00 | 111.69 | 90.00 | -75311.473 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 5.860 | 18.558 | 8.093 | 90.00 | 111.09 | 90.00 | -551.046 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.626 | 19.348 | 7.679 | 90.00 | 106.76 | 90.00 | -552.748 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.666 | 19.241 | 7.288 | 90.00 | 106.43 | 90.00 | -75310.885 kJ/mol | 3.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.634 | 19.827 | 7.749 | 90.00 | 107.55 | 90.00 | -550.638 eV | 2.77% | 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.