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) | 7.226 | 28.295 | 8.425 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.381 | 28.073 | 8.135 | 90.00 | 90.00 | 90.00 | -1133.768 eV | 1.06% | Download CIF |
| MACE-OFF | Pbca (61) | 6.822 | 27.907 | 8.333 | 90.00 | 90.00 | 90.00 | -136964.690 kJ/mol | 1.34% | Download CIF |
| UMA Best | Pbca (61) | 7.197 | 28.371 | 8.438 | 90.00 | 90.00 | 90.00 | -1130.792 eV | 0.14% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.385 | 27.986 | 8.133 | 90.00 | 90.00 | 90.00 | -1133.776 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.878 | 27.461 | 8.258 | 90.00 | 90.00 | 90.00 | -136964.607 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.082 | 27.864 | 8.393 | 90.00 | 90.00 | 90.00 | -1130.579 eV | 0.65% | 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.