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) | 10.881 | 5.054 | 18.200 | 90.00 | 122.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.599 | 5.055 | 17.596 | 90.00 | 122.82 | 90.00 | -557.554 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 10.631 | 4.932 | 17.750 | 90.00 | 121.49 | 90.00 | -80589.716 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 10.890 | 5.058 | 18.213 | 90.00 | 122.88 | 90.00 | -555.140 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.426 | 5.184 | 17.065 | 90.00 | 121.25 | 90.00 | -557.583 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.739 | 4.838 | 17.825 | 90.00 | 121.08 | 90.00 | -80589.722 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.414 | 4.870 | 19.054 | 90.00 | 123.77 | 90.00 | -555.064 eV | 2.29% | 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.