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) | 12.299 | 8.046 | 11.563 | 90.00 | 90.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.214 | 7.905 | 11.062 | 90.00 | 91.34 | 90.00 | -735.333 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 12.142 | 7.943 | 11.365 | 90.00 | 91.59 | 90.00 | -88842.192 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21/c (14) | 12.309 | 8.047 | 11.573 | 90.00 | 90.81 | 90.00 | -732.884 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.142 | 7.819 | 11.169 | 90.00 | 91.07 | 90.00 | -735.184 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.777 | 7.771 | 11.376 | 90.00 | 90.50 | 90.00 | -88842.209 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.907 | 8.032 | 11.459 | 90.00 | 90.09 | 90.00 | -732.791 eV | 0.78% | 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.