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) | 8.342 | 9.861 | 12.735 | 80.41 | 79.91 | 80.96 | - | - | Download CIF |
| MACE | P-1 (2) | 8.266 | 9.729 | 12.541 | 79.47 | 80.07 | 80.44 | -682.603 eV | 0.78% | Download CIF |
| MACE-OFF | P-1 (2) | 8.184 | 9.610 | 12.401 | 80.34 | 80.57 | 79.48 | -76910.382 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 8.318 | 9.855 | 12.682 | 80.32 | 79.87 | 80.96 | -680.449 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.430 | 9.659 | 12.320 | 79.19 | 81.02 | 78.79 | -682.585 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.271 | 9.586 | 12.194 | 80.60 | 81.07 | 79.01 | -76910.400 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.444 | 9.818 | 12.402 | 80.46 | 80.44 | 79.52 | -680.364 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.