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) | 7.964 | 8.320 | 14.767 | 90.00 | 119.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.753 | 7.771 | 14.448 | 90.00 | 119.78 | 90.00 | -541.664 eV | 1.91% | Download CIF |
| MACE-OFF | P21/c (14) | 7.835 | 8.079 | 14.387 | 90.00 | 120.73 | 90.00 | -82054.723 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 7.954 | 8.297 | 14.718 | 90.00 | 119.61 | 90.00 | -538.010 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.165 | 7.233 | 14.981 | 90.00 | 119.57 | 90.00 | -541.422 eV | 2.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.273 | 7.487 | 14.507 | 90.00 | 118.62 | 90.00 | -82054.157 kJ/mol | 2.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.572 | 7.509 | 15.074 | 90.00 | 119.81 | 90.00 | -537.641 eV | 3.25% | 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.