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 | P21/c (14) | 9.627 | 20.901 | 14.775 | 90.00 | 104.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.144 | 20.658 | 14.699 | 90.00 | 104.62 | 90.00 | -1891.168 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 9.434 | 20.097 | 14.505 | 90.00 | 105.49 | 90.00 | -211853.065 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 9.596 | 20.700 | 14.806 | 90.00 | 104.62 | 90.00 | -1887.237 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.343 | 20.488 | 14.747 | 90.00 | 104.43 | 90.00 | -1890.860 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.415 | 20.212 | 14.715 | 90.00 | 104.28 | 90.00 | -211852.821 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.424 | 20.476 | 14.801 | 90.00 | 104.08 | 90.00 | -1887.219 eV | 0.77% | 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.