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 | P21/c (14) | 10.756 | 7.926 | 22.425 | 90.00 | 90.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.610 | 7.639 | 21.375 | 90.00 | 91.67 | 90.00 | -1291.366 eV | 1.68% | Download CIF |
| MACE-OFF | P21/c (14) | 10.555 | 7.581 | 21.803 | 90.00 | 91.01 | 90.00 | -121355.120 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 10.757 | 7.869 | 22.226 | 90.00 | 90.65 | 90.00 | -1286.012 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.623 | 7.641 | 21.275 | 90.00 | 91.48 | 90.00 | -1291.360 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.671 | 7.606 | 21.477 | 90.00 | 91.46 | 90.00 | -121355.126 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.795 | 7.806 | 21.686 | 90.00 | 91.03 | 90.00 | -1286.064 eV | 0.88% | 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.