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) | 18.456 | 7.940 | 8.163 | 90.00 | 96.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.891 | 7.948 | 8.288 | 90.00 | 94.02 | 90.00 | -843.904 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 18.487 | 7.935 | 8.034 | 90.00 | 97.15 | 90.00 | -99568.277 kJ/mol | 0.38% | Download CIF |
| UMA Best | P21/c (14) | 18.586 | 8.009 | 8.216 | 90.00 | 96.32 | 90.00 | -842.011 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.905 | 7.882 | 7.937 | 90.00 | 92.88 | 90.00 | -843.929 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.203 | 7.923 | 7.770 | 90.00 | 96.39 | 90.00 | -99568.371 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.216 | 8.037 | 8.036 | 90.00 | 96.20 | 90.00 | -841.936 eV | 1.16% | 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.