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) | 5.963 | 12.834 | 17.813 | 90.00 | 108.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.115 | 12.619 | 17.460 | 90.00 | 109.78 | 90.00 | -892.920 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 6.008 | 12.254 | 17.387 | 90.00 | 109.91 | 90.00 | -107745.511 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 5.925 | 12.855 | 17.698 | 90.00 | 107.45 | 90.00 | -889.760 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.187 | 13.274 | 16.134 | 90.00 | 108.28 | 90.00 | -892.963 eV | 2.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.127 | 13.130 | 15.868 | 90.00 | 108.21 | 90.00 | -107745.454 kJ/mol | 2.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.195 | 13.285 | 16.274 | 90.00 | 107.63 | 90.00 | -889.594 eV | 2.79% | 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.