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) | 5.678 | 10.538 | 10.909 | 70.51 | 87.65 | 87.25 | - | - | Download CIF |
| MACE | P-1 (2) | 5.687 | 10.529 | 10.942 | 70.38 | 87.96 | 87.42 | -398.576 eV | 0.14% | Download CIF |
| MACE-OFF | P-1 (2) | 5.475 | 10.258 | 10.642 | 67.57 | 88.51 | 89.05 | -39445.968 kJ/mol | 1.97% | Download CIF |
| UMA Best | P-1 (2) | 5.684 | 10.547 | 10.921 | 70.50 | 87.69 | 87.28 | -398.541 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.700 | 10.514 | 10.954 | 66.45 | 87.38 | 89.72 | -398.536 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.462 | 10.410 | 10.800 | 65.31 | 88.38 | 89.44 | -39445.943 kJ/mol | 1.76% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.652 | 10.733 | 11.024 | 66.10 | 86.65 | 88.49 | -398.498 eV | 1.18% | 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.