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) | 6.622 | 8.759 | 9.639 | 90.00 | 108.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.423 | 8.087 | 7.172 | 90.00 | 105.57 | 90.00 | -341.051 eV | 10.38% | Download CIF |
| MACE-OFF | P21/c (14) | 6.572 | 8.515 | 9.153 | 90.00 | 105.22 | 90.00 | -50232.981 kJ/mol | 1.77% | Download CIF |
| UMA Best | P21/c (14) | 6.616 | 8.752 | 9.631 | 90.00 | 108.83 | 90.00 | -336.899 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.877 | 8.291 | 9.199 | 90.00 | 109.56 | 90.00 | -340.582 eV | 2.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.525 | 8.743 | 9.332 | 90.00 | 107.03 | 90.00 | -50232.792 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.752 | 8.803 | 9.484 | 90.00 | 108.69 | 90.00 | -336.651 eV | 0.70% | 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.