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) | 11.620 | 6.977 | 17.178 | 90.00 | 123.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.219 | 7.064 | 17.469 | 90.00 | 120.65 | 90.00 | -668.759 eV | 1.35% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.451 | 6.933 | 17.294 | 90.00 | 123.35 | 90.00 | -129192.277 kJ/mol | 0.49% | Download CIF |
| UMA | P21/c (14) | 11.799 | 7.052 | 17.391 | 90.00 | 123.30 | 90.00 | -671.389 eV | 0.68% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.850 | 7.948 | 13.215 | 90.00 | 114.94 | 90.00 | -668.313 eV | 7.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.120 | 7.595 | 14.373 | 90.00 | 119.32 | 90.00 | -129191.746 kJ/mol | 5.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.302 | 7.860 | 14.124 | 90.00 | 118.92 | 90.00 | -671.250 eV | 6.49% | 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.