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) | 7.205 | 15.802 | 14.300 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 7.205 | 15.802 | 14.300 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | Pbca (61) | 7.129 | 15.740 | 13.467 | 90.00 | 90.00 | 90.00 | -128671.276 kJ/mol | 1.21% | Download CIF |
| UMA | Pbca (61) | 7.209 | 15.806 | 14.302 | 90.00 | 90.00 | 90.00 | -1066.113 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.205 | 15.564 | 13.836 | 90.00 | 90.00 | 90.00 | -1065.975 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.907 | 16.292 | 13.613 | 90.00 | 90.00 | 90.00 | -128671.180 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.888 | 16.259 | 14.534 | 90.00 | 90.00 | 90.00 | -1065.933 eV | 1.49% | 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.