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) | 8.597 | 6.037 | 14.861 | 90.00 | 123.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.593 | 6.060 | 14.837 | 90.00 | 124.35 | 90.00 | -422.821 eV | 0.14% | Download CIF |
| MACE-OFF | P21/c (14) | 8.238 | 6.099 | 14.031 | 90.00 | 121.74 | 90.00 | -53605.526 kJ/mol | 2.00% | Download CIF |
| UMA Best | P21/c (14) | 8.596 | 6.041 | 14.873 | 90.00 | 124.00 | 90.00 | -420.853 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.626 | 6.150 | 14.633 | 90.00 | 124.74 | 90.00 | -422.831 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.043 | 6.147 | 14.119 | 90.00 | 120.75 | 90.00 | -53605.533 kJ/mol | 2.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.294 | 6.072 | 15.122 | 90.00 | 122.58 | 90.00 | -420.853 eV | 1.10% | 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.