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) | 13.182 | 13.999 | 16.998 | 90.00 | 121.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.015 | 13.795 | 17.404 | 90.00 | 123.55 | 90.00 | -1752.294 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 12.842 | 13.575 | 16.347 | 90.00 | 120.95 | 90.00 | -185279.358 kJ/mol | 1.63% | Download CIF |
| UMA Best | P21/c (14) | 13.097 | 13.904 | 16.924 | 90.00 | 121.18 | 90.00 | -1746.795 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.029 | 13.689 | 17.469 | 90.00 | 123.61 | 90.00 | -1752.315 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.882 | 13.527 | 16.316 | 90.00 | 120.79 | 90.00 | -185279.357 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.105 | 13.561 | 16.918 | 90.00 | 120.61 | 90.00 | -1746.778 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.