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) | 15.855 | 9.453 | 22.356 | 90.00 | 121.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.748 | 9.215 | 21.575 | 90.00 | 122.25 | 90.00 | -1829.849 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 15.699 | 9.417 | 21.574 | 90.00 | 122.50 | 90.00 | -201791.986 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 15.856 | 9.479 | 22.139 | 90.00 | 121.82 | 90.00 | -1822.856 eV | 0.27% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.700 | 9.172 | 21.232 | 90.00 | 120.36 | 90.00 | -1829.727 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.703 | 9.065 | 20.921 | 90.00 | 119.18 | 90.00 | -201792.072 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.697 | 9.378 | 21.911 | 90.00 | 120.44 | 90.00 | -1822.671 eV | 0.69% | 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.