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) | 8.406 | 10.211 | 13.198 | 90.00 | 94.65 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.110 | 9.704 | 12.772 | 90.00 | 93.84 | 90.00 | -718.689 eV | 2.03% | Download CIF |
| MACE-OFF | P21 (4) | 8.095 | 9.954 | 12.751 | 90.00 | 93.66 | 90.00 | -94923.900 kJ/mol | 1.69% | Download CIF |
| UMA Best | P21 (4) | 8.365 | 10.178 | 13.121 | 90.00 | 94.56 | 90.00 | -716.724 eV | 0.24% | Download CIF |
| GAFF+MACE | P21 (4) | 8.087 | 9.694 | 12.914 | 90.00 | 93.95 | 90.00 | -718.648 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.102 | 9.913 | 12.910 | 90.00 | 94.47 | 90.00 | -94923.795 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21 (4) | 8.305 | 10.069 | 13.297 | 90.00 | 94.29 | 90.00 | -716.564 eV | 0.59% | 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.