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) | 7.142 | 7.456 | 17.044 | 81.43 | 89.27 | 61.84 | - | - | Download CIF |
| MACE | P-1 (2) | 6.913 | 7.575 | 16.843 | 79.14 | 89.06 | 63.84 | -557.243 eV | 1.41% | Download CIF |
| MACE-OFF | P-1 (2) | 7.037 | 7.311 | 16.982 | 81.15 | 88.81 | 62.15 | -62170.200 kJ/mol | 0.73% | Download CIF |
| UMA Best | P-1 (2) | 7.095 | 7.417 | 17.011 | 81.41 | 89.29 | 61.88 | -554.425 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.982 | 7.569 | 16.889 | 77.62 | 79.74 | 67.62 | -557.115 eV | 2.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.002 | 7.153 | 16.393 | 89.90 | 88.06 | 63.48 | -62170.330 kJ/mol | 2.69% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.993 | 7.105 | 17.118 | 90.17 | 101.00 | 107.90 | -554.079 eV | 7.37% | 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.