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) | 3.979 | 13.759 | 15.890 | 90.00 | 103.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.964 | 13.751 | 15.616 | 90.00 | 103.74 | 90.00 | -525.195 eV | 0.37% | Download CIF |
| MACE-OFF | P21/c (14) | 3.743 | 14.566 | 15.407 | 90.00 | 93.04 | 90.00 | -82321.097 kJ/mol | 3.45% | Download CIF |
| UMA Best | P21/c (14) | 3.982 | 13.824 | 15.962 | 90.00 | 103.38 | 90.00 | -523.192 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.685 | 14.660 | 15.273 | 90.00 | 98.47 | 90.00 | -525.169 eV | 3.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.725 | 14.020 | 15.768 | 90.00 | 100.58 | 90.00 | -82320.947 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.900 | 14.169 | 15.684 | 90.00 | 100.37 | 90.00 | -523.202 eV | 1.35% | 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.