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) | 8.269 | 9.116 | 13.023 | 79.56 | 87.47 | 79.67 | - | - | Download CIF |
| MACE | P-1 (2) | 8.260 | 9.094 | 12.866 | 80.44 | 88.27 | 79.73 | -656.703 eV | 0.42% | Download CIF |
| MACE-OFF | P-1 (2) | 8.022 | 8.883 | 12.745 | 79.94 | 87.82 | 79.34 | -65551.737 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 8.272 | 9.123 | 13.028 | 79.59 | 87.44 | 79.64 | -657.120 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.215 | 9.639 | 12.844 | 73.41 | 83.23 | 79.19 | -656.237 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.900 | 9.532 | 12.917 | 74.00 | 81.69 | 77.73 | -65551.432 kJ/mol | 2.87% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.115 | 9.589 | 13.187 | 74.35 | 82.83 | 78.71 | -656.898 eV | 2.39% | 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.