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) | 9.910 | 9.468 | 12.251 | 90.00 | 94.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.715 | 9.580 | 11.890 | 90.00 | 92.30 | 90.00 | -783.307 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 9.720 | 9.293 | 12.038 | 90.00 | 94.69 | 90.00 | -81309.703 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 9.902 | 9.465 | 12.233 | 90.00 | 94.84 | 90.00 | -782.263 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.840 | 9.808 | 11.505 | 90.00 | 91.11 | 90.00 | -783.207 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.816 | 9.443 | 11.676 | 90.00 | 92.07 | 90.00 | -81309.629 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.161 | 9.672 | 11.664 | 90.00 | 92.36 | 90.00 | -782.197 eV | 1.81% | 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.