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) | 9.142 | 10.268 | 12.839 | 91.61 | 93.38 | 92.45 | - | - | Download CIF |
| MACE | P-1 (2) | 9.086 | 10.183 | 12.689 | 91.67 | 93.15 | 95.33 | -782.022 eV | 0.73% | Download CIF |
| MACE-OFF | P-1 (2) | 8.997 | 10.076 | 12.711 | 91.65 | 93.48 | 91.24 | -89229.939 kJ/mol | 0.87% | Download CIF |
| UMA Best | P-1 (2) | 9.145 | 10.272 | 12.843 | 91.61 | 93.37 | 92.44 | -779.258 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.035 | 10.321 | 12.514 | 92.27 | 95.01 | 95.98 | -782.120 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.007 | 10.089 | 12.669 | 91.64 | 95.26 | 90.79 | -89229.931 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.210 | 10.245 | 12.818 | 91.93 | 94.98 | 91.99 | -779.212 eV | 0.41% | 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.