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) | 14.032 | 17.655 | 10.352 | 90.00 | 106.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.310 | 17.878 | 10.402 | 90.00 | 107.56 | 90.00 | -1700.548 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 13.646 | 17.522 | 10.079 | 90.00 | 106.49 | 90.00 | -147018.648 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 13.925 | 17.651 | 10.337 | 90.00 | 106.76 | 90.00 | -1693.420 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.705 | 17.524 | 10.235 | 90.00 | 107.26 | 90.00 | -1700.149 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.871 | 17.359 | 10.139 | 90.00 | 106.22 | 90.00 | -147018.534 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.035 | 17.410 | 10.249 | 90.00 | 106.50 | 90.00 | -1693.347 eV | 0.40% | 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.