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) | 13.804 | 13.912 | 16.698 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 13.537 | 13.660 | 16.961 | 90.00 | 90.00 | 90.00 | -2066.068 eV | 0.89% | Download CIF |
| MACE-OFF | Pbca (61) | 13.444 | 16.704 | 13.609 | 90.00 | 90.00 | 90.00 | -208391.903 kJ/mol | 6.86% | Download CIF |
| UMA Best | Pbca (61) | 13.815 | 13.914 | 16.710 | 90.00 | 90.00 | 90.00 | -2052.197 eV | 0.03% | Download CIF |
| GAFF+MACE | Pbca (61) | 13.068 | 17.689 | 13.180 | 90.00 | 90.00 | 90.00 | -2067.585 eV | 8.93% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 13.452 | 16.657 | 13.512 | 90.00 | 90.00 | 90.00 | -208392.053 kJ/mol | 6.89% | Download CIF |
| GAFF+UMA | Pbca (61) | 13.785 | 13.819 | 16.777 | 90.00 | 90.00 | 90.00 | -2052.026 eV | 0.21% | 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.