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) | 12.555 | 21.558 | 8.782 | 90.00 | 91.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.220 | 21.306 | 8.851 | 90.00 | 93.58 | 90.00 | -1564.692 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 12.426 | 21.388 | 8.552 | 90.00 | 91.92 | 90.00 | -172583.802 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 12.507 | 21.580 | 8.731 | 90.00 | 92.22 | 90.00 | -1558.402 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.148 | 21.339 | 8.886 | 90.00 | 93.35 | 90.00 | -1564.703 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.366 | 21.248 | 8.453 | 90.00 | 91.54 | 90.00 | -172583.896 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.347 | 21.673 | 8.714 | 90.00 | 92.10 | 90.00 | -1558.334 eV | 0.54% | 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.