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) | 8.952 | 9.535 | 11.784 | 81.78 | 68.50 | 84.86 | - | - | Download CIF |
| MACE Best | P-1 (2) | 8.952 | 9.535 | 11.784 | 81.78 | 68.50 | 84.86 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 9.250 | 9.575 | 11.318 | 95.32 | 112.23 | 97.03 | -118011.861 kJ/mol | 7.71% | Download CIF |
| UMA | P-1 (2) | 9.127 | 9.774 | 12.062 | 81.81 | 68.99 | 84.94 | -539.132 eV | 1.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.952 | 9.535 | 11.784 | 81.78 | 68.50 | 84.86 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.002 | 9.432 | 11.606 | 79.09 | 71.22 | 84.43 | -118011.748 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.990 | 9.759 | 12.096 | 82.99 | 71.58 | 85.44 | -539.121 eV | 1.35% | 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.