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) | 6.072 | 10.638 | 8.732 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.019 | 10.144 | 8.787 | 90.00 | 90.00 | 90.00 | -385.436 eV | 1.02% | Download CIF |
| MACE-OFF | Pbca (61) | 6.252 | 10.253 | 8.944 | 90.00 | 90.00 | 90.00 | -65302.831 kJ/mol | 1.50% | Download CIF |
| UMA Best | Pbca (61) | 6.190 | 10.668 | 8.797 | 90.00 | 90.00 | 90.00 | -383.876 eV | 0.49% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.039 | 10.082 | 8.811 | 90.00 | 90.00 | 90.00 | -385.432 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.297 | 10.060 | 9.010 | 90.00 | 90.00 | 90.00 | -65302.819 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.270 | 10.448 | 8.834 | 90.00 | 90.00 | 90.00 | -383.871 eV | 1.03% | 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.