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 | Pna21 (33) | 7.753 | 13.829 | 6.070 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 8.149 | 13.927 | 5.871 | 90.00 | 90.00 | 90.00 | -465.651 eV | 1.52% | Download CIF |
| MACE-OFF | Pna21 (33) | 7.789 | 14.379 | 5.754 | 90.00 | 90.00 | 90.00 | -59628.791 kJ/mol | 1.61% | Download CIF |
| UMA Best | Pna21 (33) | 7.849 | 14.005 | 6.143 | 90.00 | 90.00 | 90.00 | -464.106 eV | 0.62% | Download CIF |
| GAFF+MACE | Pna21 (33) | 8.059 | 14.035 | 5.909 | 90.00 | 90.00 | 90.00 | -465.619 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 7.672 | 14.473 | 5.835 | 90.00 | 90.00 | 90.00 | -59628.712 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | Pna21 (33) | 7.803 | 14.149 | 6.124 | 90.00 | 90.00 | 90.00 | -464.091 eV | 0.64% | 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.