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) | 8.733 | 21.206 | 15.698 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.730 | 21.215 | 15.707 | 90.00 | 90.00 | 90.00 | -1979.624 eV | 0.02% | Download CIF |
| MACE-OFF | Pbca (61) | 8.681 | 20.651 | 15.030 | 90.00 | 90.00 | 90.00 | -211646.527 kJ/mol | 1.24% | Download CIF |
| UMA Best | Pbca (61) | 8.731 | 21.200 | 15.696 | 90.00 | 90.00 | 90.00 | -1977.064 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.989 | 24.966 | 15.095 | 90.00 | 90.00 | 90.00 | -1978.868 eV | 5.01% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.083 | 21.984 | 15.469 | 90.00 | 90.00 | 90.00 | -211645.946 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.094 | 24.041 | 15.043 | 90.00 | 90.00 | 90.00 | -1976.439 eV | 4.14% | 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.