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 | Pnma (62) | 17.507 | 6.584 | 5.832 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 17.952 | 7.073 | 5.944 | 90.00 | 90.00 | 90.00 | -460.218 eV | 1.98% | Download CIF |
| MACE-OFF | Pnma (62) | 15.851 | 6.299 | 5.672 | 90.00 | 90.00 | 90.00 | -55986.769 kJ/mol | 2.75% | Download CIF |
| UMA Best | Pnma (62) | 17.529 | 6.641 | 5.911 | 90.00 | 90.00 | 90.00 | -451.477 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.850 | 16.360 | 9.627 | 90.00 | 127.03 | 90.00 | -460.184 eV | 50.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.508 | 15.838 | 8.368 | 90.00 | 128.86 | 90.00 | -55986.762 kJ/mol | 45.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.852 | 17.100 | 8.894 | 90.00 | 128.99 | 90.00 | -451.416 eV | 50.08% | 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.