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) | 10.637 | 14.389 | 21.147 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.571 | 14.444 | 20.212 | 90.00 | 90.00 | 90.00 | -2146.110 eV | 0.90% | Download CIF |
| MACE-OFF | Pbca (61) | 10.373 | 14.181 | 20.674 | 90.00 | 90.00 | 90.00 | -240028.735 kJ/mol | 1.03% | Download CIF |
| UMA Best | Pbca (61) | 10.528 | 14.354 | 21.098 | 90.00 | 90.00 | 90.00 | -2140.303 eV | 0.25% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.784 | 14.731 | 19.302 | 90.00 | 90.00 | 90.00 | -2146.393 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.332 | 14.248 | 20.632 | 90.00 | 90.00 | 90.00 | -240028.734 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.523 | 14.364 | 20.833 | 90.00 | 90.00 | 90.00 | -2140.226 eV | 0.45% | 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.