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) | 11.640 | 14.264 | 13.321 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.994 | 13.722 | 13.844 | 90.00 | 90.00 | 90.00 | -1445.552 eV | 2.21% | Download CIF |
| MACE-OFF | Pbca (61) | 11.439 | 14.211 | 13.071 | 90.00 | 90.00 | 90.00 | -153224.521 kJ/mol | 0.66% | Download CIF |
| UMA Best | Pbca (61) | 11.642 | 14.268 | 13.325 | 90.00 | 90.00 | 90.00 | -1441.366 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.309 | 14.167 | 13.519 | 90.00 | 90.00 | 90.00 | -1444.594 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.329 | 13.879 | 13.749 | 90.00 | 90.00 | 90.00 | -153224.145 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.403 | 14.243 | 13.741 | 90.00 | 90.00 | 90.00 | -1441.071 eV | 0.89% | 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.