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) | 7.753 | 9.715 | 11.405 | 113.65 | 92.99 | 109.09 | - | - | Download CIF |
| MACE | P-1 (2) | 7.424 | 9.255 | 11.049 | 113.34 | 95.30 | 103.57 | -463.130 eV | 2.77% | Download CIF |
| MACE-OFF | P-1 (2) | 7.670 | 9.482 | 11.082 | 114.72 | 93.26 | 107.34 | -63871.752 kJ/mol | 1.34% | Download CIF |
| UMA Best | P-1 (2) | 7.760 | 9.716 | 11.411 | 113.67 | 93.02 | 109.02 | -462.135 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.266 | 9.365 | 10.955 | 112.41 | 94.52 | 103.04 | -463.120 eV | 3.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.567 | 9.596 | 10.937 | 113.87 | 93.53 | 106.26 | -63871.752 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.466 | 9.907 | 11.316 | 109.91 | 91.50 | 109.07 | -462.036 eV | 1.56% | 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.