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) | 8.664 | 8.323 | 13.150 | 90.00 | 92.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.598 | 8.204 | 13.089 | 90.00 | 92.45 | 90.00 | -643.606 eV | 0.45% | Download CIF |
| MACE-OFF | P21/c (14) | 8.543 | 8.193 | 12.860 | 90.00 | 92.08 | 90.00 | -64709.654 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 8.665 | 8.329 | 13.159 | 90.00 | 92.38 | 90.00 | -641.974 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.496 | 7.923 | 12.124 | 90.00 | 91.67 | 90.00 | -642.854 eV | 3.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.397 | 7.780 | 11.892 | 90.00 | 90.04 | 90.00 | -64709.596 kJ/mol | 4.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.749 | 7.961 | 12.060 | 90.00 | 91.10 | 90.00 | -641.790 eV | 4.31% | 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.