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) | 3.851 | 12.361 | 18.389 | 82.35 | 88.72 | 87.16 | - | - | Download CIF |
| MACE | P-1 (2) | 3.835 | 12.308 | 18.330 | 82.73 | 88.61 | 86.65 | -598.843 eV | 0.29% | Download CIF |
| MACE-OFF | P-1 (2) | 3.762 | 12.289 | 18.112 | 82.37 | 88.45 | 86.74 | -63351.121 kJ/mol | 0.80% | Download CIF |
| UMA Best | P-1 (2) | 3.855 | 12.373 | 18.410 | 82.36 | 88.70 | 87.13 | -596.596 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.902 | 12.226 | 18.005 | 82.03 | 83.82 | 85.17 | -598.760 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.790 | 12.269 | 17.914 | 82.43 | 88.49 | 87.30 | -63351.119 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.382 | 11.422 | 17.728 | 102.05 | 96.11 | 92.87 | -596.311 eV | 7.20% | 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.