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) | 9.064 | 19.525 | 15.189 | 90.00 | 104.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.913 | 18.982 | 14.965 | 90.00 | 102.60 | 90.00 | -1726.671 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 8.933 | 18.941 | 14.608 | 90.00 | 103.08 | 90.00 | -169200.282 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 9.061 | 19.522 | 15.186 | 90.00 | 104.31 | 90.00 | -1722.169 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.897 | 18.176 | 15.233 | 90.00 | 100.57 | 90.00 | -1727.313 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.995 | 18.372 | 15.053 | 90.00 | 101.49 | 90.00 | -169200.189 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.035 | 18.754 | 15.333 | 90.00 | 102.60 | 90.00 | -1722.005 eV | 1.03% | 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.