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) | 7.661 | 16.605 | 18.791 | 90.00 | 106.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.603 | 16.356 | 18.601 | 90.00 | 106.45 | 90.00 | -1593.743 eV | 0.57% | Download CIF |
| MACE-OFF | P21/c (14) | 7.647 | 16.427 | 18.650 | 90.00 | 106.70 | 90.00 | -193746.921 kJ/mol | 0.34% | Download CIF |
| UMA Best | P21/c (14) | 7.663 | 16.609 | 18.797 | 90.00 | 106.77 | 90.00 | -1587.469 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.607 | 16.358 | 18.610 | 90.00 | 106.43 | 90.00 | -1593.687 eV | 0.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.659 | 16.054 | 18.786 | 90.00 | 108.03 | 90.00 | -193746.471 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.730 | 16.286 | 18.993 | 90.00 | 108.27 | 90.00 | -1587.227 eV | 0.79% | 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.