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) | 7.179 | 13.902 | 16.667 | 90.00 | 114.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.924 | 13.835 | 15.983 | 90.00 | 115.58 | 90.00 | -1018.662 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 6.989 | 13.753 | 16.377 | 90.00 | 114.71 | 90.00 | -88129.976 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 7.113 | 13.858 | 16.654 | 90.00 | 114.64 | 90.00 | -1017.239 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.001 | 14.084 | 15.752 | 90.00 | 113.41 | 90.00 | -1018.342 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.950 | 14.012 | 16.028 | 90.00 | 114.09 | 90.00 | -88129.963 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.134 | 13.781 | 16.277 | 90.00 | 113.95 | 90.00 | -1017.053 eV | 0.71% | 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.