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) | 12.998 | 7.794 | 15.386 | 90.00 | 106.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.166 | 7.068 | 15.351 | 90.00 | 103.36 | 90.00 | -1023.982 eV | 2.10% | Download CIF |
| MACE-OFF | P21/c (14) | 12.835 | 7.672 | 15.248 | 90.00 | 106.11 | 90.00 | -122644.161 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 13.002 | 7.796 | 15.393 | 90.00 | 106.50 | 90.00 | -1018.891 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.066 | 7.407 | 15.230 | 90.00 | 103.98 | 90.00 | -1023.647 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.823 | 7.577 | 15.231 | 90.00 | 105.37 | 90.00 | -122644.172 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.064 | 7.691 | 15.461 | 90.00 | 105.71 | 90.00 | -1018.820 eV | 0.46% | 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.