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 | P212121 (19) | 6.016 | 10.578 | 24.506 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.966 | 10.483 | 24.321 | 90.00 | 90.00 | 90.00 | -1070.572 eV | 0.42% | Download CIF |
| MACE-OFF | P212121 (19) | 5.930 | 10.138 | 24.490 | 90.00 | 90.00 | 90.00 | -116415.856 kJ/mol | 0.94% | Download CIF |
| UMA Best | P212121 (19) | 6.019 | 10.580 | 24.520 | 90.00 | 90.00 | 90.00 | -1065.558 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.979 | 10.352 | 24.048 | 90.00 | 90.00 | 90.00 | -1070.546 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.954 | 10.163 | 24.208 | 90.00 | 90.00 | 90.00 | -116415.818 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.067 | 10.524 | 24.279 | 90.00 | 90.00 | 90.00 | -1065.448 eV | 0.38% | 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.