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) | 5.164 | 14.796 | 7.108 | 90.00 | 105.86 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.139 | 14.519 | 7.132 | 90.00 | 105.99 | 90.00 | -374.931 eV | 0.46% | Download CIF |
| MACE-OFF | P21 (4) | 4.944 | 14.674 | 7.218 | 90.00 | 107.98 | 90.00 | -41537.922 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21 (4) | 5.180 | 14.843 | 7.134 | 90.00 | 105.82 | 90.00 | -373.915 eV | 0.17% | Download CIF |
| GAFF+MACE | P21 (4) | 5.127 | 14.645 | 7.237 | 90.00 | 106.82 | 90.00 | -374.908 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.965 | 14.657 | 7.281 | 90.00 | 108.96 | 90.00 | -41537.923 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21 (4) | 5.322 | 14.834 | 7.039 | 90.00 | 105.66 | 90.00 | -373.913 eV | 0.73% | 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.