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) | 5.035 | 8.952 | 26.122 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 5.152 | 8.972 | 27.197 | 90.00 | 90.00 | 90.00 | -704.926 eV | 1.11% | Download CIF |
| MACE-OFF | Pbca (61) | 4.313 | 9.399 | 26.151 | 90.00 | 90.00 | 90.00 | -158238.272 kJ/mol | 3.24% | Download CIF |
| UMA | Pbca (61) | 5.167 | 9.139 | 26.672 | 90.00 | 90.00 | 90.00 | -708.852 eV | 1.14% | Download CIF |
| GAFF+MACE | Pbca (61) | 5.323 | 8.531 | 27.890 | 90.00 | 90.00 | 90.00 | -705.028 eV | 2.87% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 4.631 | 8.961 | 26.167 | 90.00 | 90.00 | 90.00 | -158238.183 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | Pbca (61) | 5.255 | 8.931 | 26.970 | 90.00 | 90.00 | 90.00 | -708.705 eV | 1.31% | 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.