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) | 14.059 | 9.648 | 14.456 | 90.00 | 120.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.387 | 9.436 | 14.830 | 90.00 | 119.97 | 90.00 | -1108.146 eV | 1.63% | Download CIF |
| MACE-OFF | P21/c (14) | 13.921 | 9.611 | 14.033 | 90.00 | 119.57 | 90.00 | -132363.582 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 14.073 | 9.663 | 14.468 | 90.00 | 120.32 | 90.00 | -1105.437 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.623 | 9.460 | 14.604 | 90.00 | 120.17 | 90.00 | -1107.939 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.600 | 9.668 | 14.314 | 90.00 | 118.54 | 90.00 | -132363.486 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.064 | 9.726 | 14.735 | 90.00 | 120.49 | 90.00 | -1105.312 eV | 0.48% | 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.