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) | 8.643 | 11.946 | 21.845 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.855 | 11.834 | 22.976 | 90.00 | 90.00 | 90.00 | -1553.878 eV | 1.43% | Download CIF |
| MACE-OFF | Pbca (61) | 8.646 | 11.948 | 21.847 | 90.00 | 90.00 | 90.00 | -201558.602 kJ/mol | 0.01% | Download CIF |
| UMA Best | Pbca (61) | 8.645 | 11.948 | 21.847 | 90.00 | 90.00 | 90.00 | -1547.556 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.474 | 12.359 | 22.016 | 90.00 | 90.00 | 90.00 | -1553.480 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.435 | 12.180 | 22.260 | 90.00 | 90.00 | 90.00 | -201558.314 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.515 | 12.068 | 22.212 | 90.00 | 90.00 | 90.00 | -1547.094 eV | 0.70% | 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.