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/m (11) | 5.809 | 6.324 | 8.839 | 90.00 | 92.44 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 5.728 | 5.360 | 9.945 | 90.00 | 94.34 | 90.00 | -215.586 eV | 5.03% | Download CIF |
| MACE-OFF | P21/m (11) | 5.805 | 5.951 | 8.695 | 90.00 | 92.70 | 90.00 | -27952.319 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/m (11) | 5.790 | 6.250 | 8.788 | 90.00 | 92.64 | 90.00 | -216.026 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/m (11) | 5.773 | 5.956 | 8.895 | 90.00 | 94.66 | 90.00 | -215.484 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P21/m (11) | 5.811 | 6.046 | 8.667 | 90.00 | 93.57 | 90.00 | -27952.298 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/m (11) | 5.828 | 6.273 | 8.735 | 90.00 | 94.11 | 90.00 | -216.013 eV | 0.54% | 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.