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) | 7.131 | 8.620 | 9.299 | 90.00 | 110.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.514 | 7.542 | 9.707 | 90.00 | 103.14 | 90.00 | -334.160 eV | 4.92% | Download CIF |
| MACE-OFF | P21/c (14) | 6.593 | 8.576 | 9.247 | 90.00 | 107.61 | 90.00 | -39409.142 kJ/mol | 1.69% | Download CIF |
| UMA Best | P21/c (14) | 7.074 | 8.529 | 9.374 | 90.00 | 109.62 | 90.00 | -333.614 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.391 | 9.277 | 6.520 | 90.00 | 106.36 | 90.00 | -333.104 eV | 9.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.037 | 9.407 | 6.802 | 90.00 | 103.05 | 90.00 | -39408.916 kJ/mol | 8.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.239 | 8.850 | 8.651 | 90.00 | 105.40 | 90.00 | -333.520 eV | 2.32% | 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.