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) | 8.816 | 9.160 | 11.182 | 100.60 | 92.39 | 116.47 | - | - | Download CIF |
| MACE | P-1 (2) | 8.683 | 8.974 | 11.075 | 98.80 | 93.10 | 116.62 | -528.693 eV | 1.00% | Download CIF |
| MACE-OFF | P-1 (2) | 8.604 | 8.886 | 10.969 | 99.75 | 93.58 | 115.74 | -67220.962 kJ/mol | 1.47% | Download CIF |
| UMA Best | P-1 (2) | 8.816 | 9.153 | 11.192 | 100.54 | 92.47 | 116.47 | -527.558 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.749 | 8.875 | 11.029 | 98.61 | 92.78 | 115.88 | -528.745 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.492 | 8.788 | 10.850 | 101.53 | 92.31 | 113.33 | -67220.970 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.691 | 9.124 | 11.064 | 101.58 | 91.44 | 114.51 | -527.551 eV | 0.84% | 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.