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) | 14.563 | 10.838 | 21.694 | 90.00 | 123.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.190 | 11.082 | 20.627 | 90.00 | 124.77 | 90.00 | -1894.778 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 13.953 | 10.602 | 21.180 | 90.00 | 122.76 | 90.00 | -196137.238 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 14.359 | 10.817 | 21.598 | 90.00 | 123.57 | 90.00 | -1885.854 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.187 | 11.069 | 20.636 | 90.00 | 124.69 | 90.00 | -1894.774 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.938 | 10.636 | 21.197 | 90.00 | 122.91 | 90.00 | -196137.225 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.331 | 10.809 | 21.752 | 90.00 | 123.36 | 90.00 | -1885.883 eV | 0.41% | 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.