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) | 13.015 | 13.463 | 7.882 | 90.00 | 99.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.042 | 13.556 | 7.898 | 90.00 | 103.83 | 90.00 | -912.278 eV | 0.58% | Download CIF |
| MACE-OFF | P21/c (14) | 13.157 | 13.408 | 7.882 | 90.00 | 99.08 | 90.00 | -141994.151 kJ/mol | 0.29% | Download CIF |
| UMA Best | P21/c (14) | 13.038 | 13.473 | 7.893 | 90.00 | 99.53 | 90.00 | -909.087 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.162 | 13.539 | 7.912 | 90.00 | 104.50 | 90.00 | -912.258 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.243 | 13.260 | 7.901 | 90.00 | 99.44 | 90.00 | -141994.151 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.980 | 13.866 | 7.893 | 90.00 | 99.59 | 90.00 | -909.075 eV | 0.57% | 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.