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) | 10.255 | 17.400 | 21.241 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.867 | 16.473 | 20.579 | 90.00 | 90.00 | 90.00 | -2440.747 eV | 2.04% | Download CIF |
| MACE-OFF | Pbca (61) | 10.080 | 16.954 | 21.079 | 90.00 | 90.00 | 90.00 | -241400.739 kJ/mol | 0.84% | Download CIF |
| UMA Best | Pbca (61) | 10.211 | 17.292 | 21.149 | 90.00 | 90.00 | 90.00 | -2431.216 eV | 0.25% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.838 | 16.665 | 20.275 | 90.00 | 90.00 | 90.00 | -2440.698 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.702 | 16.989 | 20.416 | 90.00 | 90.00 | 90.00 | -241401.459 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.097 | 17.220 | 20.882 | 90.00 | 90.00 | 90.00 | -2431.137 eV | 0.71% | 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.