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) | 6.079 | 16.529 | 15.886 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.504 | 17.491 | 14.337 | 90.00 | 90.00 | 90.00 | -1108.652 eV | 3.76% | Download CIF |
| MACE-OFF | Pbca (61) | 6.028 | 15.892 | 15.520 | 90.00 | 90.00 | 90.00 | -174785.782 kJ/mol | 1.17% | Download CIF |
| UMA Best | Pbca (61) | 6.161 | 16.677 | 16.102 | 90.00 | 90.00 | 90.00 | -1105.368 eV | 0.60% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.543 | 17.337 | 14.322 | 90.00 | 90.00 | 90.00 | -1108.629 eV | 3.73% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.354 | 16.987 | 14.656 | 90.00 | 90.00 | 90.00 | -174785.350 kJ/mol | 2.50% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.384 | 17.144 | 15.384 | 90.00 | 90.00 | 90.00 | -1105.326 eV | 1.98% | 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.