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) | 12.627 | 6.372 | 13.263 | 90.00 | 106.83 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.650 | 6.219 | 13.178 | 90.00 | 108.09 | 90.00 | -688.001 eV | 0.65% | Download CIF |
| MACE-OFF | P21 (4) | 12.341 | 6.126 | 13.075 | 90.00 | 107.44 | 90.00 | -74114.848 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21 (4) | 12.604 | 6.353 | 13.252 | 90.00 | 106.93 | 90.00 | -686.085 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 12.612 | 6.040 | 13.184 | 90.00 | 107.80 | 90.00 | -687.831 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.477 | 6.026 | 13.072 | 90.00 | 108.03 | 90.00 | -74114.845 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21 (4) | 12.648 | 6.178 | 13.243 | 90.00 | 107.41 | 90.00 | -685.985 eV | 0.61% | 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.