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) | 10.485 | 13.354 | 18.191 | 95.25 | 91.94 | 105.93 | - | - | Download CIF |
| MACE | P-1 (2) | 10.348 | 13.120 | 17.981 | 94.63 | 92.13 | 106.07 | -1608.035 eV | 0.79% | Download CIF |
| MACE-OFF | P-1 (2) | 10.285 | 12.908 | 17.673 | 94.87 | 92.42 | 106.52 | -170784.474 kJ/mol | 1.48% | Download CIF |
| UMA Best | P-1 (2) | 10.462 | 13.173 | 18.130 | 95.35 | 92.00 | 106.39 | -1600.276 eV | 0.37% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.300 | 13.147 | 17.908 | 93.70 | 92.64 | 107.34 | -1607.998 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.198 | 12.961 | 17.658 | 94.30 | 92.43 | 106.92 | -170784.444 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.308 | 13.235 | 17.964 | 94.73 | 92.54 | 106.41 | -1600.175 eV | 0.79% | 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.