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) | 12.272 | 16.400 | 8.248 | 90.00 | 105.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.144 | 15.880 | 8.046 | 90.00 | 102.46 | 90.00 | -1104.507 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 12.173 | 15.934 | 8.161 | 90.00 | 105.10 | 90.00 | -116553.880 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 12.277 | 16.406 | 8.250 | 90.00 | 105.50 | 90.00 | -1101.596 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.116 | 15.881 | 8.110 | 90.00 | 100.76 | 90.00 | -1104.411 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.058 | 15.876 | 8.223 | 90.00 | 101.41 | 90.00 | -116553.838 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.225 | 16.284 | 8.301 | 90.00 | 102.22 | 90.00 | -1101.506 eV | 0.59% | 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.