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) | 9.990 | 10.913 | 12.676 | 81.06 | 78.14 | 70.86 | - | - | Download CIF |
| MACE | P-1 (2) | 10.135 | 10.492 | 12.974 | 82.14 | 80.21 | 70.50 | -835.755 eV | 1.60% | Download CIF |
| MACE-OFF | P-1 (2) | 9.877 | 10.864 | 12.268 | 82.18 | 77.75 | 70.63 | -105339.766 kJ/mol | 0.96% | Download CIF |
| UMA Best | P-1 (2) | 9.988 | 10.904 | 12.648 | 81.38 | 78.15 | 70.82 | -833.887 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.885 | 10.426 | 12.836 | 81.01 | 87.26 | 73.37 | -835.718 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.800 | 10.689 | 12.585 | 77.41 | 75.70 | 71.00 | -105339.691 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.816 | 10.649 | 12.935 | 77.96 | 75.99 | 72.17 | -833.791 eV | 1.64% | 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.