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) | 13.979 | 5.886 | 22.939 | 90.00 | 98.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.558 | 5.833 | 23.007 | 90.00 | 101.74 | 90.00 | -1239.051 eV | 1.05% | Download CIF |
| MACE-OFF | P21/c (14) | 13.527 | 5.601 | 22.360 | 90.00 | 101.19 | 90.00 | -118779.054 kJ/mol | 2.06% | Download CIF |
| UMA Best | P21/c (14) | 13.886 | 5.831 | 22.813 | 90.00 | 99.44 | 90.00 | -1233.913 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.922 | 6.039 | 21.562 | 90.00 | 101.52 | 90.00 | -1238.695 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.337 | 5.831 | 21.962 | 90.00 | 103.05 | 90.00 | -118778.950 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.850 | 5.983 | 22.061 | 90.00 | 100.47 | 90.00 | -1233.800 eV | 1.29% | 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.