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) | 9.121 | 10.504 | 20.664 | 77.90 | 79.01 | 69.48 | - | - | Download CIF |
| MACE | P-1 (2) | 9.225 | 10.057 | 20.309 | 75.86 | 79.52 | 67.81 | -1200.997 eV | 1.57% | Download CIF |
| MACE-OFF | P-1 (2) | 9.082 | 10.153 | 19.857 | 77.47 | 77.42 | 69.84 | -133042.199 kJ/mol | 1.50% | Download CIF |
| UMA Best | P-1 (2) | 9.122 | 10.508 | 20.659 | 77.84 | 78.97 | 69.51 | -1193.748 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.144 | 9.943 | 10.326 | 77.64 | 66.09 | 83.40 | -600.577 eV | 11.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.091 | 9.598 | 10.287 | 80.03 | 68.59 | 81.03 | -66521.052 kJ/mol | 12.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.045 | 10.019 | 10.605 | 78.48 | 68.81 | 80.23 | -596.870 eV | 11.02% | 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.