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) | 7.192 | 13.350 | 20.803 | 90.00 | 107.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.117 | 12.912 | 20.275 | 90.00 | 107.06 | 90.00 | -1203.095 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 7.292 | 12.459 | 20.339 | 90.00 | 107.36 | 90.00 | -135331.267 kJ/mol | 1.73% | Download CIF |
| UMA Best | P21/c (14) | 7.197 | 13.344 | 20.799 | 90.00 | 107.22 | 90.00 | -1199.081 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.371 | 12.365 | 21.048 | 90.00 | 109.69 | 90.00 | -1202.993 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.426 | 12.293 | 20.928 | 90.00 | 110.28 | 90.00 | -135331.241 kJ/mol | 2.25% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.462 | 12.687 | 21.258 | 90.00 | 110.19 | 90.00 | -1198.907 eV | 2.09% | 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.