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) | 8.221 | 13.079 | 13.923 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.299 | 12.939 | 13.358 | 90.00 | 90.00 | 90.00 | -1037.604 eV | 1.01% | Download CIF |
| MACE-OFF | Pbca (61) | 8.236 | 12.948 | 13.963 | 90.00 | 90.00 | 90.00 | -156329.275 kJ/mol | 0.25% | Download CIF |
| UMA Best | Pbca (61) | 8.222 | 13.225 | 13.929 | 90.00 | 90.00 | 90.00 | -1033.603 eV | 0.20% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.286 | 12.948 | 13.360 | 90.00 | 90.00 | 90.00 | -1037.599 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.932 | 12.778 | 14.941 | 90.00 | 90.00 | 90.00 | -156329.218 kJ/mol | 2.19% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.992 | 13.576 | 14.816 | 90.00 | 90.00 | 90.00 | -1033.279 eV | 2.17% | 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.