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) | 6.021 | 11.804 | 15.637 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.058 | 12.016 | 15.256 | 90.00 | 90.00 | 90.00 | -723.675 eV | 0.81% | Download CIF |
| MACE-OFF | P212121 (19) | 6.333 | 11.242 | 14.852 | 90.00 | 90.00 | 90.00 | -86543.717 kJ/mol | 2.49% | Download CIF |
| UMA Best | P212121 (19) | 6.087 | 11.969 | 15.675 | 90.00 | 90.00 | 90.00 | -721.685 eV | 0.46% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.068 | 12.055 | 14.870 | 90.00 | 90.00 | 90.00 | -723.506 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.020 | 11.651 | 14.880 | 90.00 | 90.00 | 90.00 | -86543.749 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.018 | 12.039 | 15.087 | 90.00 | 90.00 | 90.00 | -722.103 eV | 0.93% | 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.