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) | 22.142 | 8.663 | 15.685 | 90.00 | 91.51 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.697 | 9.194 | 15.356 | 90.00 | 90.34 | 90.00 | -1996.401 eV | 2.57% | Download CIF |
| MACE-OFF | C2/c (15) | 21.931 | 8.547 | 15.373 | 90.00 | 90.93 | 90.00 | -260250.834 kJ/mol | 0.77% | Download CIF |
| UMA Best | C2/c (15) | 22.126 | 8.660 | 15.686 | 90.00 | 91.45 | 90.00 | -1989.407 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.579 | 9.665 | 15.280 | 90.00 | 91.44 | 90.00 | -1996.630 eV | 4.29% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.767 | 9.188 | 15.117 | 90.00 | 96.87 | 90.00 | -260250.817 kJ/mol | 3.15% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.606 | 9.471 | 15.221 | 90.00 | 97.71 | 90.00 | -1989.105 eV | 3.78% | 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.