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) | 6.040 | 13.303 | 17.699 | 90.00 | 94.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.944 | 13.133 | 17.009 | 90.00 | 97.41 | 90.00 | -942.695 eV | 1.43% | Download CIF |
| MACE-OFF | P21/c (14) | 5.878 | 13.287 | 17.272 | 90.00 | 93.90 | 90.00 | -121977.100 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 6.042 | 13.311 | 17.702 | 90.00 | 94.09 | 90.00 | -937.197 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.039 | 13.203 | 16.809 | 90.00 | 98.88 | 90.00 | -942.689 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.143 | 13.533 | 16.381 | 90.00 | 93.94 | 90.00 | -121976.433 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.441 | 13.634 | 16.971 | 90.00 | 96.09 | 90.00 | -936.653 eV | 2.39% | 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.