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) | 7.488 | 12.161 | 30.347 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.400 | 11.888 | 29.990 | 90.00 | 90.00 | 90.00 | -1812.401 eV | 0.77% | Download CIF |
| MACE-OFF | Pbca (61) | 7.281 | 11.683 | 30.239 | 90.00 | 90.00 | 90.00 | -211984.057 kJ/mol | 1.17% | Download CIF |
| UMA Best | Pbca (61) | 7.410 | 12.090 | 30.527 | 90.00 | 90.00 | 90.00 | -1804.664 eV | 0.37% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.291 | 11.973 | 30.030 | 90.00 | 90.00 | 90.00 | -1812.401 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.192 | 11.825 | 30.459 | 90.00 | 90.00 | 90.00 | -211984.019 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.512 | 12.035 | 30.731 | 90.00 | 90.00 | 90.00 | -1804.655 eV | 0.44% | 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.