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) | 11.478 | 13.191 | 15.836 | 90.00 | 103.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.353 | 13.046 | 15.769 | 90.00 | 103.52 | 90.00 | -1525.004 eV | 0.46% | Download CIF |
| MACE-OFF | P21/c (14) | 11.248 | 12.797 | 15.461 | 90.00 | 103.45 | 90.00 | -161532.262 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 11.366 | 13.060 | 15.738 | 90.00 | 103.82 | 90.00 | -1516.741 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.679 | 13.388 | 14.763 | 90.00 | 102.59 | 90.00 | -1524.575 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.651 | 13.183 | 14.545 | 90.00 | 102.03 | 90.00 | -161531.898 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.690 | 13.485 | 14.721 | 90.00 | 102.46 | 90.00 | -1516.457 eV | 1.98% | 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.