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) | 8.822 | 10.939 | 15.946 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.756 | 11.117 | 16.169 | 90.00 | 90.00 | 90.00 | -970.133 eV | 2.52% | Download CIF |
| MACE-OFF | Pbca (61) | 8.672 | 10.910 | 15.610 | 90.00 | 90.00 | 90.00 | -115764.752 kJ/mol | 0.68% | Download CIF |
| UMA Best | Pbca (61) | 8.824 | 10.945 | 15.954 | 90.00 | 90.00 | 90.00 | -963.911 eV | 0.02% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.561 | 11.535 | 16.351 | 90.00 | 90.00 | 90.00 | -970.001 eV | 3.71% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.519 | 12.271 | 16.205 | 90.00 | 90.00 | 90.00 | -115764.126 kJ/mol | 4.76% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.008 | 12.250 | 16.384 | 90.00 | 90.00 | 90.00 | -963.208 eV | 3.99% | 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.