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) | 7.079 | 7.820 | 18.139 | 101.70 | 90.86 | 94.15 | - | - | Download CIF |
| MACE | P-1 (2) | 7.054 | 7.835 | 18.217 | 101.91 | 93.96 | 95.40 | -666.372 eV | 0.58% | Download CIF |
| MACE-OFF | P-1 (2) | 6.980 | 7.711 | 17.953 | 101.49 | 90.87 | 94.31 | -73675.101 kJ/mol | 0.67% | Download CIF |
| UMA Best | P-1 (2) | 7.084 | 7.826 | 18.156 | 101.72 | 90.87 | 94.17 | -664.535 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.034 | 7.885 | 17.788 | 100.96 | 94.99 | 94.99 | -666.349 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.835 | 7.778 | 17.746 | 99.37 | 92.49 | 93.49 | -73675.056 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.977 | 7.942 | 18.022 | 99.06 | 91.42 | 93.56 | -664.492 eV | 0.96% | 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.