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) | 6.338 | 25.355 | 21.774 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.144 | 24.876 | 21.057 | 90.00 | 90.00 | 90.00 | -2362.685 eV | 1.38% | Download CIF |
| MACE-OFF | Pbca (61) | 6.110 | 24.857 | 21.048 | 90.00 | 90.00 | 90.00 | -277953.334 kJ/mol | 1.48% | Download CIF |
| UMA Best | Pbca (61) | 6.317 | 25.405 | 21.615 | 90.00 | 90.00 | 90.00 | -2348.182 eV | 0.21% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.293 | 25.354 | 24.304 | 90.00 | 90.00 | 90.00 | -2362.373 eV | 4.68% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.105 | 24.868 | 21.079 | 90.00 | 90.00 | 90.00 | -277953.231 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.281 | 25.223 | 21.579 | 90.00 | 90.00 | 90.00 | -2348.061 eV | 0.39% | 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.