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) | 12.715 | 8.620 | 10.784 | 90.00 | 93.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.801 | 8.172 | 10.706 | 90.00 | 90.71 | 90.00 | -789.193 eV | 2.40% | Download CIF |
| MACE-OFF | P21/c (14) | 12.322 | 8.372 | 10.528 | 90.00 | 93.25 | 90.00 | -103494.099 kJ/mol | 1.41% | Download CIF |
| UMA | P21/c (14) | 12.709 | 8.558 | 10.717 | 90.00 | 90.62 | 90.00 | -780.172 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.811 | 8.168 | 10.714 | 90.00 | 91.62 | 90.00 | -789.197 eV | 2.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.328 | 8.368 | 10.542 | 90.00 | 93.36 | 90.00 | -103494.103 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 12.592 | 8.548 | 10.711 | 90.00 | 92.81 | 90.00 | -780.232 eV | 0.44% | 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.