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) | 11.618 | 18.219 | 15.737 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.881 | 19.912 | 15.302 | 90.00 | 90.00 | 90.00 | -2327.795 eV | 3.07% | Download CIF |
| MACE-OFF | Pbca (61) | 11.670 | 17.665 | 15.519 | 90.00 | 90.00 | 90.00 | -248567.398 kJ/mol | 0.81% | Download CIF |
| UMA Best | Pbca (61) | 11.627 | 18.236 | 15.703 | 90.00 | 90.00 | 90.00 | -2320.629 eV | 0.06% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.109 | 19.603 | 15.289 | 90.00 | 90.00 | 90.00 | -2327.559 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.888 | 17.176 | 15.283 | 90.00 | 90.00 | 90.00 | -248567.403 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.947 | 17.707 | 15.609 | 90.00 | 90.00 | 90.00 | -2320.628 eV | 1.08% | 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.