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) | 8.855 | 5.815 | 13.858 | 90.00 | 115.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.392 | 6.405 | 13.023 | 90.00 | 124.69 | 90.00 | -417.371 eV | 4.40% | Download CIF |
| MACE-OFF | P21/c (14) | 9.913 | 4.198 | 15.058 | 90.00 | 110.21 | 90.00 | -66741.403 kJ/mol | 8.58% | Download CIF |
| UMA Best | P21/c (14) | 8.951 | 5.862 | 13.981 | 90.00 | 115.71 | 90.00 | -415.481 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.378 | 6.382 | 13.026 | 90.00 | 124.43 | 90.00 | -417.360 eV | 4.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.648 | 4.809 | 14.053 | 90.00 | 114.88 | 90.00 | -66741.167 kJ/mol | 4.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.111 | 5.745 | 13.722 | 90.00 | 113.44 | 90.00 | -415.367 eV | 1.05% | 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.