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) | 9.530 | 24.912 | 17.972 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.854 | 24.973 | 17.652 | 90.00 | 90.00 | 90.00 | -2936.736 eV | 1.52% | Download CIF |
| MACE-OFF | Pbca (61) | 9.408 | 24.844 | 17.590 | 90.00 | 90.00 | 90.00 | -312183.808 kJ/mol | 0.61% | Download CIF |
| UMA Best | Pbca (61) | 9.531 | 24.915 | 17.974 | 90.00 | 90.00 | 90.00 | -2925.124 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.811 | 25.047 | 17.740 | 90.00 | 90.00 | 90.00 | -2936.681 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.205 | 24.826 | 17.497 | 90.00 | 90.00 | 90.00 | -312184.001 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.445 | 24.729 | 17.873 | 90.00 | 90.00 | 90.00 | -2924.961 eV | 0.36% | 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.