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) | 7.604 | 7.970 | 24.381 | 90.00 | 99.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.308 | 7.728 | 26.500 | 90.00 | 97.25 | 90.00 | -1033.320 eV | 2.80% | Download CIF |
| MACE-OFF | P21/c (14) | 7.447 | 7.800 | 24.320 | 90.00 | 99.28 | 90.00 | -101912.543 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 7.606 | 7.972 | 24.397 | 90.00 | 99.32 | 90.00 | -1029.961 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.866 | 7.107 | 26.758 | 90.00 | 95.24 | 90.00 | -1033.039 eV | 4.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.389 | 7.248 | 26.361 | 90.00 | 96.93 | 90.00 | -101912.180 kJ/mol | 3.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.424 | 7.024 | 26.241 | 90.00 | 96.11 | 90.00 | -1027.810 eV | 5.35% | 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.