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) | 6.081 | 15.715 | 11.334 | 90.00 | 120.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.801 | 15.185 | 10.948 | 90.00 | 119.98 | 90.00 | -616.067 eV | 1.94% | Download CIF |
| MACE-OFF | P21/c (14) | 6.002 | 15.395 | 11.271 | 90.00 | 120.57 | 90.00 | -92507.377 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 6.115 | 15.846 | 11.393 | 90.00 | 120.48 | 90.00 | -612.331 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.835 | 15.232 | 10.718 | 90.00 | 119.56 | 90.00 | -616.062 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.960 | 15.605 | 11.264 | 90.00 | 120.44 | 90.00 | -92507.352 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.562 | 16.311 | 10.805 | 90.00 | 121.22 | 90.00 | -612.202 eV | 2.80% | 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.