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) | 6.455 | 19.184 | 9.988 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.430 | 19.082 | 9.929 | 90.00 | 90.00 | 90.00 | -854.132 eV | 0.25% | Download CIF |
| MACE-OFF | Pbca (61) | 6.270 | 19.019 | 9.806 | 90.00 | 90.00 | 90.00 | -127088.654 kJ/mol | 0.92% | Download CIF |
| UMA Best | Pbca (61) | 6.499 | 19.208 | 9.942 | 90.00 | 90.00 | 90.00 | -853.726 eV | 0.21% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.601 | 18.987 | 9.789 | 90.00 | 90.00 | 90.00 | -853.975 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.395 | 18.930 | 9.774 | 90.00 | 90.00 | 90.00 | -127088.409 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.591 | 19.145 | 9.826 | 90.00 | 90.00 | 90.00 | -853.556 eV | 0.66% | 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.