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) | 6.675 | 6.974 | 11.673 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.569 | 6.993 | 11.714 | 90.00 | 90.00 | 90.00 | -357.799 eV | 0.37% | Download CIF |
| MACE-OFF | P212121 (19) | 6.029 | 7.415 | 13.555 | 90.00 | 90.00 | 90.00 | -64886.352 kJ/mol | 5.36% | Download CIF |
| UMA Best | P212121 (19) | 6.545 | 6.960 | 11.671 | 90.00 | 90.00 | 90.00 | -357.514 eV | 0.36% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.491 | 6.992 | 11.719 | 90.00 | 90.00 | 90.00 | -357.790 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.353 | 6.843 | 11.770 | 90.00 | 90.00 | 90.00 | -65175.066 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.532 | 6.925 | 11.693 | 90.00 | 90.00 | 90.00 | -357.433 eV | 0.50% | 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.