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) | 8.170 | 12.715 | 11.221 | 90.00 | 91.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.876 | 12.493 | 10.707 | 90.00 | 90.91 | 90.00 | -759.875 eV | 1.72% | Download CIF |
| MACE-OFF | P21/c (14) | 7.963 | 12.457 | 10.979 | 90.00 | 91.29 | 90.00 | -97452.579 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 7.949 | 12.686 | 11.183 | 90.00 | 91.39 | 90.00 | -756.758 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.816 | 12.513 | 10.868 | 90.00 | 90.17 | 90.00 | -759.785 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.868 | 12.385 | 11.012 | 90.00 | 91.02 | 90.00 | -97452.582 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.049 | 12.451 | 11.260 | 90.00 | 93.07 | 90.00 | -756.620 eV | 0.79% | 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.