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) | 7.566 | 11.755 | 31.933 | 79.44 | 87.94 | 78.47 | - | - | Download CIF |
| MACE | P-1 (2) | 7.420 | 11.669 | 32.054 | 79.55 | 87.71 | 76.88 | -1566.345 eV | 0.68% | Download CIF |
| MACE-OFF | P-1 (2) | 7.472 | 11.806 | 32.456 | 79.61 | 86.89 | 76.74 | -338488.833 kJ/mol | 0.82% | Download CIF |
| UMA | P-1 (2) | 7.704 | 12.003 | 32.475 | 79.41 | 87.91 | 78.30 | -1564.748 eV | 0.96% | Download CIF |
| GAFF+MACE Best | P-1 (2) | 7.429 | 11.685 | 31.917 | 79.48 | 87.44 | 76.68 | -1566.336 eV | 0.62% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.487 | 11.830 | 32.170 | 79.60 | 87.54 | 76.44 | -338488.595 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.708 | 12.036 | 32.458 | 79.49 | 87.85 | 77.75 | -1564.656 eV | 1.07% | 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.