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) | 11.177 | 15.987 | 18.577 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.955 | 15.572 | 18.209 | 90.00 | 90.00 | 90.00 | -2059.376 eV | 1.09% | Download CIF |
| MACE-OFF | Pbca (61) | 11.189 | 15.629 | 17.633 | 90.00 | 90.00 | 90.00 | -273188.911 kJ/mol | 1.24% | Download CIF |
| UMA Best | Pbca (61) | 11.179 | 15.989 | 18.579 | 90.00 | 90.00 | 90.00 | -2048.270 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.670 | 15.841 | 18.733 | 90.00 | 90.00 | 90.00 | -2060.315 eV | 2.54% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.751 | 15.895 | 17.927 | 90.00 | 90.00 | 90.00 | -273188.430 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.086 | 15.881 | 18.355 | 90.00 | 90.00 | 90.00 | -2048.014 eV | 0.45% | 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.