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) | 8.903 | 17.605 | 15.542 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.367 | 17.135 | 16.684 | 90.00 | 90.00 | 90.00 | -1599.378 eV | 2.67% | Download CIF |
| MACE-OFF | Pbca (61) | 8.692 | 17.136 | 15.075 | 90.00 | 90.00 | 90.00 | -174407.664 kJ/mol | 1.34% | Download CIF |
| UMA Best | Pbca (61) | 8.738 | 17.527 | 15.500 | 90.00 | 90.00 | 90.00 | -1590.349 eV | 0.43% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.331 | 17.529 | 16.232 | 90.00 | 90.00 | 90.00 | -1598.960 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.558 | 17.540 | 15.240 | 90.00 | 90.00 | 90.00 | -174407.527 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.591 | 17.849 | 15.552 | 90.00 | 90.00 | 90.00 | -1590.176 eV | 0.83% | 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.