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) | 10.933 | 9.353 | 12.955 | 90.00 | 124.45 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.933 | 9.353 | 12.955 | 90.00 | 124.45 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.720 | 9.474 | 12.554 | 90.00 | 125.36 | 90.00 | -121861.781 kJ/mol | 1.14% | Download CIF |
| UMA | P21/c (14) | 11.096 | 9.577 | 13.085 | 90.00 | 124.18 | 90.00 | -627.207 eV | 0.84% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.933 | 9.353 | 12.955 | 90.00 | 124.45 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.391 | 9.379 | 12.549 | 90.00 | 122.78 | 90.00 | -121861.721 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.804 | 9.716 | 12.790 | 90.00 | 121.98 | 90.00 | -627.094 eV | 1.29% | 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.