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 | Pbca (61) | 12.771 | 16.244 | 13.021 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 12.780 | 16.262 | 13.024 | 90.00 | 90.00 | 90.00 | -1848.560 eV | 0.03% | Download CIF |
| MACE-OFF | Pbca (61) | 12.434 | 15.956 | 12.570 | 90.00 | 90.00 | 90.00 | -182374.850 kJ/mol | 1.31% | Download CIF |
| UMA | Pbca (61) | 12.595 | 12.682 | 16.359 | 90.00 | 90.00 | 90.00 | -1841.732 eV | 8.16% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.841 | 13.135 | 16.082 | 90.00 | 90.00 | 90.00 | -1848.459 eV | 7.20% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.445 | 12.738 | 16.054 | 90.00 | 90.00 | 90.00 | -182374.637 kJ/mol | 7.91% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.614 | 12.942 | 16.103 | 90.00 | 90.00 | 90.00 | -1841.551 eV | 7.54% | 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.