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) | 7.649 | 7.137 | 10.982 | 90.00 | 97.62 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.663 | 6.947 | 10.870 | 90.00 | 96.53 | 90.00 | -388.919 eV | 0.75% | Download CIF |
| MACE-OFF | P21 (4) | 7.611 | 7.060 | 10.865 | 90.00 | 97.64 | 90.00 | -46690.663 kJ/mol | 0.44% | Download CIF |
| UMA Best | P21 (4) | 7.650 | 7.143 | 10.992 | 90.00 | 97.64 | 90.00 | -387.299 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.713 | 6.923 | 10.872 | 90.00 | 95.17 | 90.00 | -388.928 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.982 | 6.864 | 10.797 | 90.00 | 104.79 | 90.00 | -46690.652 kJ/mol | 2.31% | Download CIF |
| GAFF+UMA | P21 (4) | 8.023 | 6.985 | 10.906 | 90.00 | 103.47 | 90.00 | -387.272 eV | 1.83% | 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.