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) | 6.979 | 8.309 | 13.128 | 105.57 | 105.29 | 93.15 | - | - | Download CIF |
| MACE Best | P-1 (2) | 6.979 | 8.309 | 13.128 | 105.57 | 105.29 | 93.15 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 6.954 | 8.053 | 12.587 | 75.84 | 74.12 | 85.74 | -60978.055 kJ/mol | 7.58% | Download CIF |
| UMA | P-1 (2) | 6.967 | 8.311 | 13.126 | 105.58 | 105.38 | 93.26 | -476.896 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.979 | 8.309 | 13.128 | 105.57 | 105.29 | 93.15 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.014 | 7.964 | 12.381 | 78.67 | 75.13 | 85.13 | -60978.057 kJ/mol | 7.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.000 | 8.209 | 12.774 | 76.34 | 76.52 | 86.79 | -476.870 eV | 6.66% | 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.