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) | 16.625 | 33.716 | 7.016 | 90.00 | 94.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.741 | 33.518 | 7.146 | 90.00 | 95.11 | 90.00 | -2602.478 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 16.475 | 33.359 | 6.943 | 90.00 | 94.75 | 90.00 | -261399.290 kJ/mol | 0.51% | Download CIF |
| UMA Best | P21/c (14) | 16.629 | 33.723 | 7.018 | 90.00 | 94.68 | 90.00 | -2586.661 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.582 | 33.795 | 7.358 | 90.00 | 93.11 | 90.00 | -2600.981 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.922 | 34.866 | 6.825 | 90.00 | 93.60 | 90.00 | -261398.018 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.336 | 35.552 | 7.020 | 90.00 | 93.20 | 90.00 | -2584.892 eV | 1.34% | 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.