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) | 11.021 | 9.370 | 22.335 | 90.00 | 106.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.647 | 9.014 | 21.525 | 90.00 | 102.57 | 90.00 | -1358.105 eV | 2.18% | Download CIF |
| MACE-OFF | P21/c (14) | 10.822 | 9.018 | 21.912 | 90.00 | 106.42 | 90.00 | -147056.599 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 11.024 | 9.373 | 22.341 | 90.00 | 106.60 | 90.00 | -1347.950 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.649 | 9.010 | 21.529 | 90.00 | 102.52 | 90.00 | -1358.107 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.918 | 9.055 | 21.938 | 90.00 | 107.28 | 90.00 | -147056.529 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.118 | 9.197 | 22.134 | 90.00 | 108.27 | 90.00 | -1347.931 eV | 0.76% | 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.