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) | 7.043 | 14.791 | 18.254 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.337 | 14.658 | 17.466 | 90.00 | 90.00 | 90.00 | -1320.306 eV | 1.57% | Download CIF |
| MACE-OFF | Pbca (61) | 7.115 | 14.351 | 17.973 | 90.00 | 90.00 | 90.00 | -149238.863 kJ/mol | 0.92% | Download CIF |
| UMA Best | Pbca (61) | 7.074 | 14.822 | 18.302 | 90.00 | 90.00 | 90.00 | -1316.471 eV | 0.15% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.329 | 14.877 | 17.292 | 90.00 | 90.00 | 90.00 | -1320.302 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.971 | 14.772 | 17.850 | 90.00 | 90.00 | 90.00 | -149238.660 kJ/mol | 0.56% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.030 | 15.272 | 17.911 | 90.00 | 90.00 | 90.00 | -1316.228 eV | 0.88% | 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.