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) | 6.758 | 8.606 | 14.134 | 87.75 | 88.00 | 89.39 | - | - | Download CIF |
| MACE | P-1 (2) | 6.661 | 8.555 | 13.810 | 92.57 | 92.53 | 90.31 | -567.591 eV | 1.67% | Download CIF |
| MACE-OFF | P-1 (2) | 6.675 | 8.356 | 13.996 | 88.44 | 88.74 | 89.05 | -62231.993 kJ/mol | 1.01% | Download CIF |
| UMA Best | P-1 (2) | 6.764 | 8.612 | 14.141 | 87.74 | 87.99 | 89.40 | -565.275 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.633 | 8.765 | 13.413 | 91.88 | 92.29 | 90.48 | -567.587 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.688 | 8.379 | 13.843 | 88.31 | 89.24 | 88.65 | -62232.001 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.760 | 8.829 | 13.719 | 87.71 | 87.80 | 89.57 | -565.245 eV | 0.97% | 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.