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) | 12.996 | 6.062 | 21.489 | 90.00 | 123.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.025 | 6.053 | 21.412 | 90.00 | 123.42 | 90.00 | -1001.033 eV | 0.13% | Download CIF |
| MACE-OFF | P21/c (14) | 12.788 | 6.019 | 21.358 | 90.00 | 125.59 | 90.00 | -106212.824 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 13.003 | 6.066 | 21.504 | 90.00 | 123.31 | 90.00 | -996.773 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.941 | 6.138 | 21.438 | 90.00 | 124.46 | 90.00 | -1001.024 eV | 0.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.712 | 6.050 | 21.494 | 90.00 | 125.85 | 90.00 | -106212.836 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.897 | 6.189 | 21.693 | 90.00 | 124.94 | 90.00 | -996.727 eV | 0.78% | 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.