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) | 19.817 | 8.055 | 13.006 | 90.00 | 90.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 19.247 | 7.945 | 12.831 | 90.00 | 91.15 | 90.00 | -1342.235 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 19.102 | 7.742 | 12.875 | 90.00 | 90.10 | 90.00 | -153832.979 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 19.823 | 8.056 | 13.009 | 90.00 | 90.26 | 90.00 | -1336.396 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.155 | 7.863 | 12.941 | 90.00 | 91.29 | 90.00 | -1342.190 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.245 | 7.734 | 12.875 | 90.00 | 90.59 | 90.00 | -153832.882 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.621 | 7.963 | 13.063 | 90.00 | 90.94 | 90.00 | -1336.295 eV | 0.49% | 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.