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) | 6.630 | 10.699 | 16.838 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.823 | 10.144 | 16.125 | 90.00 | 90.00 | 90.00 | -760.105 eV | 2.05% | Download CIF |
| MACE-OFF | Pbca (61) | 6.399 | 10.698 | 17.545 | 90.00 | 90.00 | 90.00 | -126020.992 kJ/mol | 1.28% | Download CIF |
| UMA Best | Pbca (61) | 6.737 | 10.849 | 17.093 | 90.00 | 90.00 | 90.00 | -753.567 eV | 0.75% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.507 | 10.098 | 19.781 | 90.00 | 90.00 | 90.00 | -758.867 eV | 6.67% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 5.198 | 9.980 | 20.152 | 90.00 | 90.00 | 90.00 | -126022.239 kJ/mol | 8.00% | Download CIF |
| GAFF+UMA | Pbca (61) | 5.285 | 10.330 | 22.203 | 90.00 | 90.00 | 90.00 | -752.954 eV | 9.27% | 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.