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) | 6.203 | 13.927 | 25.631 | 90.00 | 102.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.918 | 14.085 | 25.363 | 90.00 | 100.91 | 90.00 | -1507.455 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 6.004 | 13.815 | 25.493 | 90.00 | 103.02 | 90.00 | -152000.665 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 6.205 | 13.930 | 25.637 | 90.00 | 102.77 | 90.00 | -1499.168 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.923 | 13.974 | 25.512 | 90.00 | 100.77 | 90.00 | -1507.449 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.999 | 13.765 | 25.834 | 90.00 | 102.87 | 90.00 | -152000.610 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.131 | 13.844 | 25.982 | 90.00 | 102.13 | 90.00 | -1499.099 eV | 0.58% | 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.