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) | 11.131 | 14.919 | 20.662 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.789 | 14.276 | 20.320 | 90.00 | 90.00 | 90.00 | -2167.600 eV | 1.51% | Download CIF |
| MACE-OFF | Pbca (61) | 11.082 | 14.720 | 19.883 | 90.00 | 90.00 | 90.00 | -260533.921 kJ/mol | 0.92% | Download CIF |
| UMA Best | Pbca (61) | 11.134 | 14.921 | 20.662 | 90.00 | 90.00 | 90.00 | -2157.690 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.583 | 13.359 | 20.580 | 90.00 | 90.00 | 90.00 | -2168.619 eV | 2.63% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.102 | 15.214 | 18.187 | 90.00 | 90.00 | 90.00 | -260534.173 kJ/mol | 2.37% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.257 | 15.281 | 18.819 | 90.00 | 90.00 | 90.00 | -2157.569 eV | 2.08% | 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.