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) | 18.264 | 20.537 | 24.233 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 17.960 | 20.844 | 24.016 | 90.00 | 90.00 | 90.00 | -5951.049 eV | 0.67% | Download CIF |
| MACE-OFF | Pbca (61) | 17.950 | 20.422 | 23.955 | 90.00 | 90.00 | 90.00 | -565007.698 kJ/mol | 0.57% | Download CIF |
| UMA Best | Pbca (61) | 18.265 | 20.539 | 24.234 | 90.00 | 90.00 | 90.00 | -5941.213 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 17.045 | 21.319 | 24.609 | 90.00 | 90.00 | 90.00 | -5950.991 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 17.459 | 20.466 | 24.607 | 90.00 | 90.00 | 90.00 | -565006.156 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | Pbca (61) | 17.563 | 20.930 | 24.786 | 90.00 | 90.00 | 90.00 | -5939.202 eV | 1.34% | 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.