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 (4) | 8.081 | 6.004 | 16.512 | 90.00 | 96.25 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.728 | 6.263 | 16.264 | 90.00 | 98.38 | 90.00 | -540.151 eV | 1.90% | Download CIF |
| MACE-OFF | P21 (4) | 7.934 | 5.886 | 16.382 | 90.00 | 96.31 | 90.00 | -51011.786 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21 (4) | 8.084 | 6.010 | 16.532 | 90.00 | 96.23 | 90.00 | -538.558 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 7.839 | 6.212 | 16.171 | 90.00 | 93.37 | 90.00 | -539.879 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.709 | 6.005 | 16.129 | 90.00 | 93.87 | 90.00 | -51011.723 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21 (4) | 7.991 | 6.089 | 16.309 | 90.00 | 94.76 | 90.00 | -538.520 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.