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) | 10.573 | 14.707 | 13.607 | 90.00 | 113.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.209 | 14.829 | 13.197 | 90.00 | 114.43 | 90.00 | -1327.086 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 10.364 | 14.387 | 13.203 | 90.00 | 115.98 | 90.00 | -143920.848 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 10.555 | 14.665 | 13.529 | 90.00 | 114.41 | 90.00 | -1317.893 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.185 | 14.927 | 13.174 | 90.00 | 114.53 | 90.00 | -1327.076 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.325 | 14.576 | 13.076 | 90.00 | 116.02 | 90.00 | -143920.851 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.444 | 14.970 | 13.349 | 90.00 | 115.09 | 90.00 | -1317.845 eV | 0.96% | 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.