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/c (15) | 21.317 | 5.039 | 12.921 | 90.00 | 96.62 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.198 | 4.996 | 12.838 | 90.00 | 96.45 | 90.00 | -929.346 eV | 0.36% | Download CIF |
| MACE-OFF | C2/c (15) | 20.703 | 5.091 | 12.683 | 90.00 | 96.08 | 90.00 | -136230.960 kJ/mol | 1.01% | Download CIF |
| UMA Best | C2/c (15) | 21.140 | 5.021 | 12.880 | 90.00 | 97.02 | 90.00 | -926.233 eV | 0.29% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.394 | 4.925 | 12.823 | 90.00 | 96.71 | 90.00 | -929.358 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.187 | 5.364 | 12.049 | 90.00 | 90.44 | 90.00 | -136231.050 kJ/mol | 3.66% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.333 | 5.147 | 13.108 | 90.00 | 99.07 | 90.00 | -926.257 eV | 1.59% | 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.