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) | 3.735 | 11.767 | 14.679 | 90.00 | 93.27 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.696 | 11.554 | 14.630 | 90.00 | 92.84 | 90.00 | -420.663 eV | 0.57% | Download CIF |
| MACE-OFF | P21 (4) | 3.588 | 11.739 | 15.051 | 90.00 | 96.66 | 90.00 | -63536.175 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21 (4) | 3.737 | 11.801 | 14.741 | 90.00 | 93.34 | 90.00 | -420.606 eV | 0.13% | Download CIF |
| GAFF+MACE | P21 (4) | 3.964 | 11.100 | 13.647 | 90.00 | 90.10 | 90.00 | -420.237 eV | 3.43% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.291 | 10.272 | 13.578 | 90.00 | 91.67 | 90.00 | -63535.761 kJ/mol | 6.00% | Download CIF |
| GAFF+UMA | P21 (4) | 4.225 | 10.979 | 13.969 | 90.00 | 90.29 | 90.00 | -420.467 eV | 4.38% | 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.