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) | 11.520 | 16.068 | 12.884 | 90.00 | 113.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.400 | 15.618 | 12.926 | 90.00 | 113.20 | 90.00 | -1437.226 eV | 0.76% | Download CIF |
| MACE-OFF | P21/c (14) | 11.518 | 16.058 | 12.878 | 90.00 | 113.95 | 90.00 | -151732.099 kJ/mol | 0.02% | Download CIF |
| UMA Best | P21/c (14) | 11.523 | 16.073 | 12.888 | 90.00 | 113.93 | 90.00 | -1433.337 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.338 | 15.631 | 12.841 | 90.00 | 112.01 | 90.00 | -1437.218 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.475 | 16.093 | 12.633 | 90.00 | 111.57 | 90.00 | -151731.929 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.492 | 16.252 | 12.679 | 90.00 | 111.14 | 90.00 | -1433.155 eV | 0.75% | 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.