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 | P-1 (2) | 10.659 | 11.119 | 13.505 | 95.31 | 102.17 | 107.80 | - | - | Download CIF |
| MACE | P-1 (2) | 10.570 | 10.576 | 13.146 | 96.51 | 102.30 | 106.72 | -935.771 eV | 1.62% | Download CIF |
| MACE-OFF | P-1 (2) | 10.389 | 10.760 | 13.241 | 95.09 | 103.41 | 108.38 | -102973.574 kJ/mol | 1.48% | Download CIF |
| UMA Best | P-1 (2) | 10.551 | 11.046 | 13.526 | 95.42 | 102.43 | 107.77 | -931.193 eV | 0.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.333 | 10.876 | 13.214 | 93.70 | 104.36 | 108.92 | -935.460 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.234 | 10.865 | 13.121 | 93.23 | 104.07 | 109.32 | -102973.517 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.350 | 11.097 | 13.285 | 93.60 | 103.54 | 109.62 | -931.094 eV | 1.24% | 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.