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) | 14.084 | 9.127 | 10.650 | 90.00 | 107.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.891 | 8.917 | 10.634 | 90.00 | 108.40 | 90.00 | -915.019 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 13.629 | 8.802 | 10.365 | 90.00 | 108.97 | 90.00 | -83708.350 kJ/mol | 1.67% | Download CIF |
| UMA Best | P21/c (14) | 14.002 | 9.019 | 10.485 | 90.00 | 108.41 | 90.00 | -912.291 eV | 0.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.864 | 8.556 | 10.504 | 90.00 | 107.65 | 90.00 | -914.973 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.636 | 8.787 | 10.340 | 90.00 | 108.10 | 90.00 | -83708.337 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.126 | 8.908 | 10.529 | 90.00 | 107.61 | 90.00 | -912.131 eV | 0.67% | 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.