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 | P-1 (2) | 7.219 | 9.064 | 11.063 | 74.00 | 80.03 | 73.38 | - | - | Download CIF |
| MACE | P-1 (2) | 6.929 | 8.806 | 11.117 | 76.61 | 82.21 | 73.78 | -491.524 eV | 1.71% | Download CIF |
| MACE-OFF | P-1 (2) | 7.169 | 9.028 | 11.030 | 74.16 | 80.43 | 73.55 | -62133.400 kJ/mol | 0.30% | Download CIF |
| UMA Best | P-1 (2) | 7.241 | 9.110 | 11.126 | 74.11 | 80.07 | 73.28 | -488.268 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.853 | 8.712 | 11.513 | 78.30 | 79.56 | 71.11 | -491.539 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.057 | 8.997 | 11.382 | 74.30 | 76.89 | 69.66 | -62133.337 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.078 | 9.223 | 11.650 | 74.69 | 76.85 | 68.60 | -488.182 eV | 2.31% | 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.