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) | 10.421 | 15.354 | 19.225 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.384 | 15.256 | 18.830 | 90.00 | 90.00 | 90.00 | -2088.015 eV | 0.51% | Download CIF |
| MACE-OFF | Pbca (61) | 10.254 | 15.138 | 18.804 | 90.00 | 90.00 | 90.00 | -229118.963 kJ/mol | 0.87% | Download CIF |
| UMA Best | Pbca (61) | 10.421 | 15.352 | 19.222 | 90.00 | 90.00 | 90.00 | -2078.237 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.190 | 15.112 | 17.465 | 90.00 | 90.00 | 90.00 | -2089.190 eV | 3.02% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.261 | 15.108 | 18.704 | 90.00 | 90.00 | 90.00 | -229119.028 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.467 | 15.250 | 19.146 | 90.00 | 90.00 | 90.00 | -2078.220 eV | 0.25% | 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.