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) | 6.979 | 13.469 | 29.448 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.211 | 13.330 | 29.298 | 90.00 | 90.00 | 90.00 | -1803.231 eV | 0.81% | Download CIF |
| MACE-OFF | Pbca (61) | 6.776 | 13.472 | 28.966 | 90.00 | 90.00 | 90.00 | -266993.173 kJ/mol | 0.76% | Download CIF |
| UMA Best | Pbca (61) | 6.979 | 13.473 | 29.454 | 90.00 | 90.00 | 90.00 | -1800.007 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.206 | 13.331 | 29.363 | 90.00 | 90.00 | 90.00 | -1803.233 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.743 | 13.487 | 29.153 | 90.00 | 90.00 | 90.00 | -266993.099 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.911 | 13.492 | 29.483 | 90.00 | 90.00 | 90.00 | -1799.989 eV | 0.21% | 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.