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) | 3.828 | 13.813 | 15.407 | 90.00 | 97.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.886 | 14.062 | 15.222 | 90.00 | 100.49 | 90.00 | -525.152 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 3.791 | 14.089 | 15.351 | 90.00 | 97.13 | 90.00 | -82321.234 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21/c (14) | 3.830 | 13.821 | 15.413 | 90.00 | 97.78 | 90.00 | -523.287 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.692 | 13.892 | 15.364 | 90.00 | 98.17 | 90.00 | -525.252 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.727 | 14.241 | 15.286 | 90.00 | 96.21 | 90.00 | -82321.242 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.973 | 13.852 | 15.555 | 90.00 | 98.67 | 90.00 | -523.292 eV | 0.92% | 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.