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 (4) | 9.316 | 8.996 | 9.458 | 90.00 | 104.88 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.046 | 8.796 | 9.660 | 90.00 | 105.62 | 90.00 | -500.552 eV | 1.28% | Download CIF |
| MACE-OFF | P21 (4) | 9.173 | 8.857 | 9.219 | 90.00 | 103.78 | 90.00 | -53196.064 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21 (4) | 9.325 | 9.007 | 9.465 | 90.00 | 104.80 | 90.00 | -499.831 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 8.930 | 8.704 | 9.810 | 90.00 | 105.51 | 90.00 | -500.529 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.933 | 8.780 | 9.418 | 90.00 | 102.85 | 90.00 | -53195.997 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21 (4) | 9.189 | 8.878 | 9.643 | 90.00 | 104.51 | 90.00 | -499.794 eV | 0.81% | 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.