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) | 5.883 | 16.978 | 19.595 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 5.936 | 15.681 | 19.363 | 90.00 | 90.00 | 90.00 | -1294.541 eV | 1.62% | Download CIF |
| MACE-OFF | Pbca (61) | 5.660 | 16.957 | 19.238 | 90.00 | 90.00 | 90.00 | -222114.621 kJ/mol | 0.95% | Download CIF |
| UMA Best | Pbca (61) | 5.887 | 16.988 | 19.603 | 90.00 | 90.00 | 90.00 | -1289.074 eV | 0.03% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.919 | 15.695 | 19.401 | 90.00 | 90.00 | 90.00 | -1294.537 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 5.475 | 17.078 | 19.661 | 90.00 | 90.00 | 90.00 | -222114.625 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | Pbca (61) | 5.805 | 17.091 | 19.822 | 90.00 | 90.00 | 90.00 | -1289.006 eV | 0.52% | 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.