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) | 11.128 | 18.851 | 17.718 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 11.128 | 18.851 | 17.718 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 10.935 | 18.764 | 17.624 | 90.00 | 90.00 | 90.00 | -472050.068 kJ/mol | 0.46% | Download CIF |
| UMA | Pbca (61) | 11.282 | 19.503 | 18.094 | 90.00 | 90.00 | 90.00 | -2159.224 eV | 1.16% | Download CIF |
| GAFF+MACE | Pbca (61) | 11.128 | 18.851 | 17.718 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 11.066 | 18.585 | 17.687 | 90.00 | 90.00 | 90.00 | -472050.103 kJ/mol | 0.36% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.348 | 19.435 | 18.015 | 90.00 | 90.00 | 90.00 | -2159.153 eV | 1.13% | 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.