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) | 7.024 | 30.835 | 15.419 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.884 | 31.029 | 15.194 | 90.00 | 90.00 | 90.00 | -2351.413 eV | 0.68% | Download CIF |
| MACE-OFF | Pbca (61) | 6.759 | 30.138 | 15.353 | 90.00 | 90.00 | 90.00 | -250056.593 kJ/mol | 1.08% | Download CIF |
| UMA Best | Pbca (61) | 7.024 | 30.840 | 15.421 | 90.00 | 90.00 | 90.00 | -2343.786 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.761 | 31.633 | 15.442 | 90.00 | 90.00 | 90.00 | -2350.586 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.613 | 31.048 | 15.377 | 90.00 | 90.00 | 90.00 | -250056.513 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.918 | 32.100 | 15.167 | 90.00 | 90.00 | 90.00 | -2343.490 eV | 1.21% | 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.