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) | 7.217 | 23.881 | 8.685 | 90.00 | 119.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.370 | 23.274 | 9.058 | 90.00 | 116.25 | 90.00 | -912.801 eV | 1.76% | Download CIF |
| MACE-OFF | P21/c (14) | 7.064 | 23.843 | 8.706 | 90.00 | 119.23 | 90.00 | -123155.670 kJ/mol | 0.43% | Download CIF |
| UMA Best | P21/c (14) | 7.226 | 23.889 | 8.702 | 90.00 | 119.44 | 90.00 | -910.872 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.692 | 22.570 | 8.841 | 90.00 | 117.82 | 90.00 | -912.753 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.500 | 22.727 | 8.746 | 90.00 | 122.10 | 90.00 | -123155.645 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.740 | 23.135 | 8.768 | 90.00 | 120.58 | 90.00 | -910.524 eV | 2.02% | 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.