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) | 13.312 | 7.269 | 11.753 | 90.00 | 101.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.657 | 7.471 | 11.492 | 90.00 | 101.80 | 90.00 | -773.747 eV | 1.69% | Download CIF |
| MACE-OFF | P21/c (14) | 12.968 | 7.228 | 11.637 | 90.00 | 101.17 | 90.00 | -92995.033 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 13.314 | 7.271 | 11.756 | 90.00 | 101.37 | 90.00 | -770.753 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.559 | 7.388 | 11.851 | 90.00 | 102.47 | 90.00 | -773.652 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.059 | 7.168 | 11.671 | 90.00 | 100.48 | 90.00 | -92994.988 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.307 | 7.190 | 11.795 | 90.00 | 101.68 | 90.00 | -770.710 eV | 0.28% | 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.