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) | 6.071 | 7.561 | 31.715 | 89.95 | 87.01 | 85.23 | - | - | Download CIF |
| MACE | P-1 (2) | 6.029 | 7.426 | 31.179 | 90.17 | 93.30 | 92.67 | -996.727 eV | 1.99% | Download CIF |
| MACE-OFF | P-1 (2) | 5.932 | 7.192 | 31.301 | 88.78 | 86.32 | 89.18 | -111742.678 kJ/mol | 1.95% | Download CIF |
| UMA | P-1 (2) | 6.012 | 7.291 | 32.468 | 89.18 | 89.71 | 87.67 | -990.959 eV | 1.70% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.112 | 7.402 | 31.028 | 90.34 | 93.17 | 93.39 | -996.728 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.921 | 7.304 | 31.211 | 88.79 | 85.41 | 88.66 | -111742.629 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 6.097 | 7.371 | 31.708 | 89.51 | 86.64 | 86.28 | -990.946 eV | 0.67% | 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.