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) | 10.518 | 12.932 | 17.119 | 90.00 | 119.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.504 | 12.822 | 17.000 | 90.00 | 119.81 | 90.00 | -1403.294 eV | 0.31% | Download CIF |
| MACE-OFF | P21/c (14) | 10.416 | 12.668 | 16.879 | 90.00 | 118.61 | 90.00 | -166171.252 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 10.522 | 12.939 | 17.129 | 90.00 | 119.46 | 90.00 | -1393.706 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.627 | 12.571 | 17.173 | 90.00 | 120.43 | 90.00 | -1403.317 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.438 | 12.356 | 17.039 | 90.00 | 117.58 | 90.00 | -166171.107 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.554 | 12.675 | 17.241 | 90.00 | 118.22 | 90.00 | -1393.556 eV | 0.62% | 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.