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) | 10.785 | 10.924 | 20.336 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.606 | 10.658 | 19.673 | 90.00 | 90.00 | 90.00 | -1624.153 eV | 1.23% | Download CIF |
| MACE-OFF | Pbca (61) | 10.513 | 20.013 | 10.528 | 90.00 | 90.00 | 90.00 | -166333.156 kJ/mol | 22.33% | Download CIF |
| UMA | Pbca (61) | 10.781 | 20.242 | 10.818 | 90.00 | 90.00 | 90.00 | -1619.349 eV | 22.03% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.606 | 10.607 | 19.798 | 90.00 | 90.00 | 90.00 | -1624.113 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.494 | 20.392 | 10.498 | 90.00 | 90.00 | 90.00 | -166332.815 kJ/mol | 22.96% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 10.575 | 10.655 | 20.749 | 90.00 | 90.00 | 90.00 | -1619.069 eV | 1.07% | 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.