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) | 16.695 | 9.373 | 15.099 | 90.00 | 111.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.735 | 9.424 | 15.033 | 90.00 | 115.01 | 90.00 | -1493.094 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 16.273 | 9.235 | 14.808 | 90.00 | 111.18 | 90.00 | -176783.453 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 16.696 | 9.376 | 15.105 | 90.00 | 111.78 | 90.00 | -1488.793 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.732 | 9.463 | 14.902 | 90.00 | 112.77 | 90.00 | -1492.861 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.956 | 9.472 | 14.727 | 90.00 | 110.24 | 90.00 | -176783.400 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.279 | 9.680 | 14.869 | 90.00 | 110.33 | 90.00 | -1488.735 eV | 1.35% | 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.