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) | 5.955 | 13.284 | 17.444 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 5.616 | 13.158 | 16.637 | 90.00 | 90.00 | 90.00 | -873.962 eV | 1.88% | Download CIF |
| MACE-OFF | Pbca (61) | 5.900 | 13.053 | 17.267 | 90.00 | 90.00 | 90.00 | -129995.966 kJ/mol | 0.61% | Download CIF |
| UMA Best | Pbca (61) | 6.039 | 13.352 | 17.706 | 90.00 | 90.00 | 90.00 | -867.867 eV | 0.57% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.702 | 12.983 | 16.457 | 90.00 | 90.00 | 90.00 | -873.823 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 5.950 | 12.965 | 17.072 | 90.00 | 90.00 | 90.00 | -129995.517 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.112 | 13.288 | 17.682 | 90.00 | 90.00 | 90.00 | -867.697 eV | 0.67% | 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.