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) | 8.177 | 7.545 | 22.207 | 90.00 | 102.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.235 | 7.519 | 22.097 | 90.00 | 102.21 | 90.00 | -874.093 eV | 0.28% | Download CIF |
| MACE-OFF | P21/c (14) | 8.073 | 6.983 | 21.300 | 90.00 | 101.26 | 90.00 | -83429.070 kJ/mol | 2.25% | Download CIF |
| UMA Best | P21/c (14) | 8.188 | 7.536 | 22.198 | 90.00 | 102.15 | 90.00 | -871.299 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.375 | 7.513 | 21.260 | 90.00 | 101.96 | 90.00 | -874.010 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.257 | 7.064 | 20.798 | 90.00 | 101.15 | 90.00 | -83428.983 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.333 | 7.391 | 21.362 | 90.00 | 101.81 | 90.00 | -871.284 eV | 1.35% | 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.