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) | 8.562 | 25.270 | 10.095 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.548 | 24.468 | 10.037 | 90.00 | 90.00 | 90.00 | -1495.283 eV | 0.65% | Download CIF |
| MACE-OFF Best | Pbca (61) | 8.502 | 25.179 | 10.030 | 90.00 | 90.00 | 90.00 | -182279.636 kJ/mol | 0.28% | Download CIF |
| UMA | Pbca (61) | 8.618 | 25.318 | 10.202 | 90.00 | 90.00 | 90.00 | -1488.650 eV | 0.31% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.531 | 24.258 | 10.093 | 90.00 | 90.00 | 90.00 | -1495.341 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.006 | 25.454 | 10.469 | 90.00 | 90.00 | 90.00 | -182279.606 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.305 | 25.950 | 10.835 | 90.00 | 90.00 | 90.00 | -1488.400 eV | 2.17% | 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.