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) | 7.858 | 12.347 | 14.115 | 94.30 | 104.60 | 101.04 | - | - | Download CIF |
| MACE | P-1 (2) | 7.558 | 12.728 | 13.848 | 98.34 | 104.86 | 103.14 | -867.216 eV | 2.06% | Download CIF |
| MACE-OFF | P-1 (2) | 7.919 | 12.088 | 13.955 | 93.29 | 105.30 | 101.69 | -97547.404 kJ/mol | 0.88% | Download CIF |
| UMA Best | P-1 (2) | 7.888 | 12.387 | 14.179 | 94.31 | 104.49 | 101.18 | -864.441 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.550 | 12.709 | 13.845 | 98.11 | 104.80 | 103.19 | -867.224 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.869 | 11.898 | 14.201 | 90.13 | 102.96 | 102.03 | -97547.306 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.874 | 12.146 | 14.396 | 91.64 | 102.44 | 101.79 | -864.380 eV | 1.15% | 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.