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) | 10.626 | 10.692 | 13.276 | 90.00 | 105.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.504 | 9.979 | 13.230 | 90.00 | 96.86 | 90.00 | -960.505 eV | 2.19% | Download CIF |
| MACE-OFF | P21/c (14) | 10.325 | 10.477 | 12.877 | 90.00 | 106.34 | 90.00 | -103539.228 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 10.471 | 10.679 | 13.192 | 90.00 | 106.09 | 90.00 | -955.128 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.072 | 9.572 | 13.150 | 90.00 | 96.81 | 90.00 | -960.504 eV | 3.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.844 | 9.235 | 13.366 | 90.00 | 99.32 | 90.00 | -103539.341 kJ/mol | 3.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.667 | 9.981 | 13.424 | 90.00 | 100.87 | 90.00 | -954.982 eV | 1.82% | 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.