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) | 12.797 | 6.974 | 28.498 | 90.00 | 112.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.420 | 7.032 | 28.253 | 90.00 | 112.65 | 90.00 | -1615.596 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 12.328 | 6.736 | 27.759 | 90.00 | 112.85 | 90.00 | -150645.334 kJ/mol | 1.62% | Download CIF |
| UMA Best | P21/c (14) | 12.779 | 6.953 | 28.438 | 90.00 | 112.75 | 90.00 | -1605.622 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.483 | 6.892 | 28.188 | 90.00 | 112.73 | 90.00 | -1615.673 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.402 | 6.684 | 28.038 | 90.00 | 111.92 | 90.00 | -150645.011 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.811 | 6.819 | 28.245 | 90.00 | 112.14 | 90.00 | -1605.422 eV | 0.61% | 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.