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) | 6.429 | 10.724 | 18.848 | 93.85 | 91.16 | 99.35 | - | - | Download CIF |
| MACE | P-1 (2) | 6.290 | 10.580 | 18.624 | 93.83 | 91.74 | 98.86 | -863.712 eV | 0.88% | Download CIF |
| MACE-OFF | P-1 (2) | 6.255 | 10.371 | 18.299 | 94.03 | 92.25 | 99.54 | -77606.879 kJ/mol | 1.62% | Download CIF |
| UMA Best | P-1 (2) | 6.334 | 10.599 | 18.727 | 94.18 | 91.46 | 99.01 | -860.009 eV | 0.64% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.313 | 10.635 | 18.300 | 92.77 | 95.27 | 99.38 | -863.658 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.325 | 10.541 | 18.152 | 92.79 | 95.11 | 99.89 | -77606.855 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.421 | 10.655 | 18.418 | 92.81 | 94.64 | 99.78 | -859.946 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.