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) | 8.243 | 9.395 | 10.116 | 82.63 | 84.66 | 80.19 | - | - | Download CIF |
| MACE | P-1 (2) | 7.942 | 9.693 | 9.870 | 81.43 | 81.31 | 76.32 | -511.807 eV | 2.32% | Download CIF |
| MACE-OFF | P-1 (2) | 8.152 | 9.246 | 10.027 | 82.37 | 84.35 | 80.07 | -61321.895 kJ/mol | 0.66% | Download CIF |
| UMA Best | P-1 (2) | 8.243 | 9.405 | 10.119 | 82.65 | 84.67 | 80.16 | -509.657 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.900 | 9.799 | 9.815 | 80.41 | 76.65 | 80.45 | -511.806 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.009 | 9.686 | 9.722 | 79.45 | 83.22 | 81.17 | -61321.828 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.142 | 9.790 | 9.938 | 79.14 | 84.21 | 82.03 | -509.578 eV | 1.73% | 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.