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) | 6.446 | 16.392 | 23.353 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.304 | 16.067 | 22.686 | 90.00 | 90.00 | 90.00 | -1576.838 eV | 1.17% | Download CIF |
| MACE-OFF | Pbca (61) | 6.450 | 15.831 | 23.003 | 90.00 | 90.00 | 90.00 | -211296.976 kJ/mol | 0.83% | Download CIF |
| UMA Best | Pbca (61) | 6.447 | 16.394 | 23.358 | 90.00 | 90.00 | 90.00 | -1571.501 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.259 | 16.041 | 22.622 | 90.00 | 90.00 | 90.00 | -1576.815 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.398 | 15.875 | 22.883 | 90.00 | 90.00 | 90.00 | -211296.948 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.270 | 16.396 | 23.071 | 90.00 | 90.00 | 90.00 | -1571.288 eV | 0.66% | 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.