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 | C2 (5) | 27.215 | 8.712 | 14.174 | 90.00 | 115.13 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 27.187 | 8.706 | 14.143 | 90.00 | 115.07 | 90.00 | -1969.514 eV | 0.07% | Download CIF |
| MACE-OFF | C2 (5) | 26.887 | 8.580 | 13.748 | 90.00 | 115.46 | 90.00 | -199967.533 kJ/mol | 0.98% | Download CIF |
| UMA Best | C2 (5) | 27.224 | 8.715 | 14.176 | 90.00 | 115.14 | 90.00 | -1959.824 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 27.141 | 8.719 | 13.770 | 90.00 | 113.05 | 90.00 | -1969.532 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 26.929 | 8.596 | 13.592 | 90.00 | 114.01 | 90.00 | -199967.502 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | C2 (5) | 27.222 | 8.694 | 13.911 | 90.00 | 114.22 | 90.00 | -1959.722 eV | 0.43% | 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.