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) | 13.176 | 17.925 | 20.538 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.572 | 17.243 | 20.617 | 90.00 | 90.00 | 90.00 | -3119.538 eV | 1.46% | Download CIF |
| MACE-OFF | Pbca (61) | 13.119 | 17.644 | 19.949 | 90.00 | 90.00 | 90.00 | -369394.332 kJ/mol | 0.81% | Download CIF |
| UMA Best | Pbca (61) | 13.172 | 17.894 | 20.497 | 90.00 | 90.00 | 90.00 | -3107.597 eV | 0.07% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.661 | 17.434 | 20.378 | 90.00 | 90.00 | 90.00 | -3118.977 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.937 | 17.504 | 19.737 | 90.00 | 90.00 | 90.00 | -369394.386 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.944 | 17.736 | 20.196 | 90.00 | 90.00 | 90.00 | -3107.599 eV | 0.75% | 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.