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) | 9.258 | 13.506 | 21.343 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.019 | 14.126 | 19.756 | 90.00 | 90.00 | 90.00 | -1742.988 eV | 2.43% | Download CIF |
| MACE-OFF | Pbca (61) | 9.128 | 13.284 | 20.917 | 90.00 | 90.00 | 90.00 | -227011.853 kJ/mol | 0.84% | Download CIF |
| UMA Best | Pbca (61) | 9.260 | 13.507 | 21.352 | 90.00 | 90.00 | 90.00 | -1740.515 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.016 | 14.123 | 19.764 | 90.00 | 90.00 | 90.00 | -1742.986 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.113 | 13.309 | 20.897 | 90.00 | 90.00 | 90.00 | -227011.845 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.120 | 13.482 | 21.525 | 90.00 | 90.00 | 90.00 | -1740.244 eV | 0.42% | 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.