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) | 18.370 | 8.786 | 27.012 | 90.00 | 107.13 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 18.323 | 8.772 | 26.916 | 90.00 | 107.02 | 90.00 | -2776.791 eV | 0.14% | Download CIF |
| MACE-OFF | P21 (4) | 17.931 | 8.453 | 26.224 | 90.00 | 105.13 | 90.00 | -235269.809 kJ/mol | 1.70% | Download CIF |
| UMA | P21 (4) | 18.227 | 8.686 | 26.508 | 90.00 | 105.89 | 90.00 | -2767.039 eV | 0.75% | Download CIF |
| GAFF+MACE | P21 (4) | 17.975 | 8.924 | 25.902 | 90.00 | 105.11 | 90.00 | -2776.364 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 17.808 | 8.650 | 25.604 | 90.00 | 104.37 | 90.00 | -235269.411 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21 (4) | 18.025 | 8.888 | 25.993 | 90.00 | 105.14 | 90.00 | -2766.489 eV | 1.32% | 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.