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) | 8.244 | 7.327 | 14.938 | 90.00 | 95.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.213 | 7.019 | 14.794 | 90.00 | 103.46 | 90.00 | -564.970 eV | 1.68% | Download CIF |
| MACE-OFF | P21/c (14) | 8.355 | 7.397 | 14.464 | 90.00 | 99.60 | 90.00 | -86474.325 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 8.328 | 7.325 | 15.079 | 90.00 | 95.46 | 90.00 | -561.159 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.202 | 7.009 | 14.837 | 90.00 | 103.82 | 90.00 | -564.974 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.150 | 7.385 | 14.697 | 90.00 | 97.62 | 90.00 | -86474.267 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.223 | 7.215 | 15.564 | 90.00 | 90.82 | 90.00 | -561.125 eV | 1.41% | 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.