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 (4) | 13.611 | 6.085 | 20.975 | 90.00 | 96.58 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 13.062 | 6.097 | 20.852 | 90.00 | 98.12 | 90.00 | -1134.199 eV | 0.95% | Download CIF |
| MACE-OFF | P21 (4) | 13.297 | 5.960 | 20.933 | 90.00 | 97.20 | 90.00 | -147125.208 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21 (4) | 13.614 | 6.069 | 21.032 | 90.00 | 96.75 | 90.00 | -1129.018 eV | 0.11% | Download CIF |
| GAFF+MACE | P21 (4) | 13.095 | 6.106 | 20.743 | 90.00 | 97.88 | 90.00 | -1134.188 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 13.229 | 6.028 | 20.500 | 90.00 | 96.84 | 90.00 | -147125.227 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21 (4) | 13.565 | 6.149 | 20.800 | 90.00 | 95.91 | 90.00 | -1128.916 eV | 0.43% | 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.