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) | 6.484 | 7.966 | 18.962 | 90.00 | 108.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.688 | 8.944 | 18.493 | 90.00 | 105.95 | 90.00 | -667.786 eV | 4.73% | Download CIF |
| MACE-OFF | P21/c (14) | 6.033 | 8.347 | 18.554 | 90.00 | 108.51 | 90.00 | -105769.808 kJ/mol | 2.33% | Download CIF |
| UMA Best | P21/c (14) | 6.418 | 7.997 | 18.884 | 90.00 | 108.18 | 90.00 | -666.809 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.699 | 8.908 | 18.653 | 90.00 | 106.70 | 90.00 | -667.779 eV | 4.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.038 | 8.280 | 18.605 | 90.00 | 107.06 | 90.00 | -105769.728 kJ/mol | 2.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.783 | 7.675 | 18.604 | 90.00 | 107.73 | 90.00 | -666.654 eV | 1.75% | 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.