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) | 4.793 | 9.861 | 15.964 | 90.00 | 105.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.808 | 9.872 | 15.993 | 90.00 | 105.22 | 90.00 | -525.198 eV | 0.11% | Download CIF |
| MACE-OFF | P21/c (14) | 4.704 | 9.606 | 15.486 | 90.00 | 105.26 | 90.00 | -44041.511 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 4.797 | 9.870 | 15.976 | 90.00 | 105.28 | 90.00 | -522.933 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.289 | 8.809 | 14.641 | 90.00 | 106.68 | 90.00 | -524.907 eV | 8.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.341 | 8.425 | 14.191 | 90.00 | 106.71 | 90.00 | -44041.297 kJ/mol | 9.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.264 | 8.786 | 14.521 | 90.00 | 107.39 | 90.00 | -522.655 eV | 8.64% | 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.