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) | 8.469 | 9.915 | 11.046 | 104.21 | 93.50 | 100.13 | - | - | Download CIF |
| MACE | P-1 (2) | 7.983 | 10.075 | 11.005 | 104.71 | 91.08 | 97.70 | -584.937 eV | 1.78% | Download CIF |
| MACE-OFF | P-1 (2) | 8.371 | 9.458 | 10.626 | 105.37 | 92.87 | 99.55 | -53423.963 kJ/mol | 1.81% | Download CIF |
| UMA Best | P-1 (2) | 8.423 | 9.802 | 10.985 | 104.29 | 93.31 | 100.16 | -582.021 eV | 0.40% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.103 | 9.969 | 10.872 | 103.96 | 91.67 | 94.16 | -584.826 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.314 | 9.573 | 10.648 | 106.02 | 91.75 | 96.47 | -53423.887 kJ/mol | 2.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.400 | 9.845 | 10.812 | 105.42 | 92.07 | 96.58 | -581.987 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.