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) | 9.539 | 11.272 | 29.780 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.777 | 11.142 | 29.526 | 90.00 | 90.00 | 90.00 | -2116.801 eV | 0.75% | Download CIF |
| MACE-OFF | Pbca (61) | 9.632 | 10.828 | 29.262 | 90.00 | 90.00 | 90.00 | -256208.834 kJ/mol | 1.11% | Download CIF |
| UMA Best | Pbca (61) | 9.540 | 11.274 | 29.791 | 90.00 | 90.00 | 90.00 | -2115.457 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.815 | 29.852 | 10.214 | 90.00 | 90.00 | 90.00 | -2118.988 eV | 38.90% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.648 | 10.507 | 29.539 | 90.00 | 90.00 | 90.00 | -256208.967 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.688 | 11.242 | 29.142 | 90.00 | 90.00 | 90.00 | -2115.218 eV | 0.66% | 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.