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) | 9.094 | 12.403 | 14.470 | 105.02 | 106.37 | 102.81 | - | - | Download CIF |
| MACE | P-1 (2) | 8.858 | 12.376 | 14.503 | 105.53 | 104.12 | 104.95 | -993.461 eV | 0.96% | Download CIF |
| MACE-OFF | P-1 (2) | 8.958 | 12.105 | 13.992 | 103.77 | 107.72 | 104.17 | -105821.777 kJ/mol | 1.57% | Download CIF |
| UMA Best | P-1 (2) | 9.056 | 12.354 | 14.402 | 104.90 | 106.39 | 103.01 | -988.561 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.902 | 12.147 | 14.363 | 102.37 | 106.37 | 102.70 | -993.195 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.923 | 12.041 | 13.842 | 101.93 | 108.47 | 103.22 | -105821.636 kJ/mol | 2.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.031 | 12.206 | 14.311 | 102.93 | 107.59 | 102.42 | -988.442 eV | 0.90% | 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.