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 | P212121 (19) | 6.880 | 12.492 | 38.288 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.657 | 12.440 | 37.653 | 90.00 | 90.00 | 90.00 | -2237.784 eV | 0.89% | Download CIF |
| MACE-OFF | P212121 (19) | 6.675 | 12.155 | 37.339 | 90.00 | 90.00 | 90.00 | -199279.209 kJ/mol | 1.36% | Download CIF |
| UMA Best | P212121 (19) | 6.809 | 12.392 | 38.230 | 90.00 | 90.00 | 90.00 | -2227.663 eV | 0.33% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.745 | 12.358 | 36.664 | 90.00 | 90.00 | 90.00 | -2237.919 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.775 | 12.119 | 36.823 | 90.00 | 90.00 | 90.00 | -199279.079 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.894 | 12.284 | 37.005 | 90.00 | 90.00 | 90.00 | -2227.637 eV | 0.87% | 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.