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) | 9.854 | 20.134 | 12.281 | 90.00 | 111.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.652 | 19.798 | 11.886 | 90.00 | 111.37 | 90.00 | -1478.855 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 9.729 | 19.568 | 11.936 | 90.00 | 112.63 | 90.00 | -158211.077 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 9.852 | 20.120 | 12.273 | 90.00 | 111.42 | 90.00 | -1472.512 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.601 | 20.202 | 11.752 | 90.00 | 112.69 | 90.00 | -1478.808 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.815 | 21.610 | 11.606 | 90.00 | 122.05 | 90.00 | -158210.978 kJ/mol | 3.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.887 | 21.805 | 11.781 | 90.00 | 120.92 | 90.00 | -1472.350 eV | 3.00% | 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.