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) | 7.392 | 15.704 | 14.127 | 90.00 | 108.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.567 | 14.976 | 13.857 | 90.00 | 109.64 | 90.00 | -1011.264 eV | 1.61% | Download CIF |
| MACE-OFF | P21/c (14) | 7.059 | 15.514 | 14.136 | 90.00 | 107.55 | 90.00 | -123937.378 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 7.392 | 15.715 | 14.131 | 90.00 | 108.28 | 90.00 | -1007.494 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.677 | 14.905 | 13.918 | 90.00 | 111.29 | 90.00 | -1011.290 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.047 | 15.512 | 14.354 | 90.00 | 108.21 | 90.00 | -123937.302 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.364 | 15.620 | 14.345 | 90.00 | 108.87 | 90.00 | -1007.337 eV | 0.46% | 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.