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) | 6.108 | 7.537 | 8.854 | 80.73 | 87.50 | 88.36 | - | - | Download CIF |
| MACE Best | P-1 (2) | 6.108 | 7.537 | 8.854 | 80.73 | 87.50 | 88.36 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 5.968 | 7.326 | 8.490 | 82.05 | 88.46 | 87.95 | -49087.938 kJ/mol | 1.78% | Download CIF |
| UMA | P-1 (2) | 6.237 | 7.670 | 9.016 | 80.44 | 87.69 | 87.91 | -263.651 eV | 1.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.108 | 7.537 | 8.854 | 80.73 | 87.50 | 88.36 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.004 | 7.479 | 8.545 | 99.97 | 90.48 | 91.10 | -49087.861 kJ/mol | 3.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.225 | 7.722 | 8.999 | 79.20 | 89.35 | 88.39 | -263.631 eV | 1.32% | 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.