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) | 12.850 | 6.884 | 21.723 | 90.00 | 105.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.504 | 6.977 | 20.848 | 90.00 | 103.72 | 90.00 | -1230.831 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 12.426 | 6.747 | 21.079 | 90.00 | 103.53 | 90.00 | -135041.242 kJ/mol | 1.55% | Download CIF |
| UMA Best | P21/c (14) | 12.852 | 6.883 | 21.717 | 90.00 | 105.34 | 90.00 | -1227.982 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.521 | 6.893 | 21.145 | 90.00 | 102.97 | 90.00 | -1230.108 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.506 | 6.785 | 21.277 | 90.00 | 102.32 | 90.00 | -135040.501 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.634 | 6.879 | 21.498 | 90.00 | 102.94 | 90.00 | -1227.437 eV | 0.69% | 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.