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) | 7.209 | 10.900 | 27.007 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.392 | 10.662 | 26.988 | 90.00 | 90.00 | 90.00 | -1348.468 eV | 0.80% | Download CIF |
| MACE-OFF | Pbca (61) | 6.855 | 10.656 | 27.200 | 90.00 | 90.00 | 90.00 | -181729.879 kJ/mol | 1.31% | Download CIF |
| UMA Best | Pbca (61) | 7.213 | 10.907 | 27.050 | 90.00 | 90.00 | 90.00 | -1346.491 eV | 0.05% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.390 | 10.663 | 26.987 | 90.00 | 90.00 | 90.00 | -1348.479 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.724 | 10.775 | 27.284 | 90.00 | 90.00 | 90.00 | -181729.785 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.129 | 11.004 | 27.386 | 90.00 | 90.00 | 90.00 | -1346.409 eV | 0.58% | 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.