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) | 5.915 | 10.132 | 19.733 | 90.00 | 103.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.045 | 9.339 | 19.864 | 90.00 | 103.26 | 90.00 | -819.751 eV | 1.78% | Download CIF |
| MACE-OFF | P21/c (14) | 5.792 | 10.167 | 18.809 | 90.00 | 101.41 | 90.00 | -93103.055 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 5.915 | 10.076 | 19.681 | 90.00 | 103.22 | 90.00 | -815.659 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.069 | 9.242 | 20.160 | 90.00 | 103.70 | 90.00 | -819.755 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.746 | 10.051 | 18.993 | 90.00 | 101.42 | 90.00 | -93103.014 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.877 | 9.828 | 20.332 | 90.00 | 104.81 | 90.00 | -815.583 eV | 1.25% | 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.