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) | 6.200 | 10.269 | 8.255 | 90.00 | 109.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.381 | 10.082 | 8.630 | 90.00 | 109.82 | 90.00 | -280.460 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 6.028 | 9.608 | 7.608 | 90.00 | 104.34 | 90.00 | -58599.006 kJ/mol | 3.31% | Download CIF |
| UMA Best | P21/c (14) | 6.268 | 10.404 | 8.341 | 90.00 | 109.38 | 90.00 | -280.378 eV | 0.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.526 | 10.125 | 8.293 | 90.00 | 107.94 | 90.00 | -280.220 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.067 | 9.544 | 7.651 | 90.00 | 104.54 | 90.00 | -58599.003 kJ/mol | 3.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.345 | 10.217 | 8.302 | 90.00 | 107.38 | 90.00 | -280.365 eV | 0.76% | 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.