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) | 9.889 | 9.758 | 8.964 | 90.00 | 97.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.793 | 9.397 | 8.795 | 90.00 | 95.89 | 90.00 | -555.799 eV | 1.21% | Download CIF |
| MACE-OFF | P21/c (14) | 10.001 | 9.673 | 8.202 | 90.00 | 98.37 | 90.00 | -63481.436 kJ/mol | 1.86% | Download CIF |
| UMA Best | P21/c (14) | 9.903 | 9.765 | 8.972 | 90.00 | 97.27 | 90.00 | -554.829 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.208 | 9.377 | 9.572 | 90.00 | 93.10 | 90.00 | -555.528 eV | 3.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.207 | 9.927 | 8.981 | 90.00 | 98.52 | 90.00 | -63481.023 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.118 | 9.661 | 9.972 | 90.00 | 95.30 | 90.00 | -554.667 eV | 3.51% | 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.