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) | 6.882 | 30.066 | 7.301 | 90.00 | 120.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.699 | 29.869 | 7.512 | 90.00 | 117.47 | 90.00 | -895.403 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 6.795 | 30.004 | 7.213 | 90.00 | 120.60 | 90.00 | -103695.945 kJ/mol | 0.46% | Download CIF |
| UMA Best | P21/c (14) | 6.853 | 30.100 | 7.376 | 90.00 | 120.72 | 90.00 | -891.980 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.686 | 29.700 | 7.588 | 90.00 | 118.33 | 90.00 | -895.448 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.770 | 30.050 | 7.272 | 90.00 | 121.58 | 90.00 | -103695.914 kJ/mol | 0.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.902 | 30.257 | 7.626 | 90.00 | 122.31 | 90.00 | -891.894 eV | 1.07% | 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.