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) | 6.897 | 15.668 | 13.542 | 90.00 | 102.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.726 | 15.835 | 12.902 | 90.00 | 103.04 | 90.00 | -986.359 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 6.664 | 15.889 | 13.254 | 90.00 | 102.08 | 90.00 | -120397.157 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 6.904 | 15.692 | 13.548 | 90.00 | 102.44 | 90.00 | -983.440 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.637 | 15.793 | 12.978 | 90.00 | 104.58 | 90.00 | -986.884 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.636 | 15.969 | 13.220 | 90.00 | 102.58 | 90.00 | -120397.144 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.863 | 15.770 | 13.588 | 90.00 | 102.51 | 90.00 | -983.327 eV | 0.25% | 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.