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 | P-1 (2) | 7.910 | 9.087 | 12.408 | 102.55 | 104.23 | 92.73 | - | - | Download CIF |
| MACE Best | P-1 (2) | 7.910 | 9.087 | 12.408 | 102.55 | 104.23 | 92.73 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.795 | 9.017 | 12.167 | 103.01 | 104.97 | 93.50 | -66539.700 kJ/mol | 0.88% | Download CIF |
| UMA | P-1 (2) | 7.915 | 9.094 | 12.414 | 102.55 | 104.24 | 92.74 | -578.623 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.910 | 9.087 | 12.408 | 102.55 | 104.23 | 92.73 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.651 | 9.053 | 12.163 | 104.35 | 103.35 | 92.81 | -66539.732 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.902 | 9.088 | 12.401 | 102.55 | 104.15 | 92.72 | -578.618 eV | 0.03% | 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.