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) | 5.745 | 11.874 | 7.837 | 90.00 | 124.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.644 | 11.821 | 7.498 | 90.00 | 114.57 | 90.00 | -277.835 eV | 1.97% | Download CIF |
| MACE-OFF | P21/c (14) | 5.908 | 12.248 | 7.698 | 90.00 | 125.29 | 90.00 | -56780.747 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 5.895 | 12.126 | 7.944 | 90.00 | 123.41 | 90.00 | -279.224 eV | 1.07% | Download CIF |
| GAFF+MACE | P21 (4) | 6.541 | 9.537 | 8.107 | 90.00 | 108.62 | 90.00 | -277.184 eV | 7.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.848 | 8.197 | 8.813 | 90.00 | 116.36 | 90.00 | -56780.988 kJ/mol | 11.15% | Download CIF |
| GAFF+UMA | P21 (4) | 6.729 | 9.033 | 8.322 | 90.00 | 107.51 | 90.00 | -279.248 eV | 9.41% | 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.