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 | P212121 (19) | 9.097 | 10.895 | 19.965 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.718 | 10.557 | 19.941 | 90.00 | 90.00 | 90.00 | -1256.483 eV | 1.23% | Download CIF |
| MACE-OFF | P212121 (19) | 8.555 | 10.721 | 19.758 | 90.00 | 90.00 | 90.00 | -149189.084 kJ/mol | 1.43% | Download CIF |
| UMA Best | P212121 (19) | 8.989 | 10.902 | 19.973 | 90.00 | 90.00 | 90.00 | -1251.102 eV | 0.21% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.530 | 10.896 | 19.670 | 90.00 | 90.00 | 90.00 | -1256.147 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.474 | 10.867 | 19.395 | 90.00 | 90.00 | 90.00 | -149189.020 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.798 | 10.948 | 19.730 | 90.00 | 90.00 | 90.00 | -1251.106 eV | 0.82% | 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.