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) | 6.485 | 26.890 | 26.098 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.597 | 25.914 | 24.940 | 90.00 | 90.00 | 90.00 | -3038.881 eV | 1.63% | Download CIF |
| MACE-OFF | Pbca (61) | 6.302 | 26.747 | 25.562 | 90.00 | 90.00 | 90.00 | -349167.631 kJ/mol | 0.90% | Download CIF |
| UMA Best | Pbca (61) | 6.484 | 26.889 | 26.097 | 90.00 | 90.00 | 90.00 | -3027.377 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.598 | 25.894 | 24.945 | 90.00 | 90.00 | 90.00 | -3038.885 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.257 | 26.540 | 25.579 | 90.00 | 90.00 | 90.00 | -349167.734 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.420 | 26.796 | 26.086 | 90.00 | 90.00 | 90.00 | -3027.220 eV | 0.23% | 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.