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) | 20.848 | 8.586 | 14.440 | 90.00 | 91.27 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.903 | 8.493 | 13.977 | 90.00 | 90.35 | 90.00 | -1603.946 eV | 1.56% | Download CIF |
| MACE-OFF | C2/c (15) | 20.375 | 8.443 | 14.342 | 90.00 | 92.46 | 90.00 | -270343.101 kJ/mol | 0.88% | Download CIF |
| UMA Best | C2/c (15) | 20.852 | 8.588 | 14.443 | 90.00 | 91.27 | 90.00 | -1593.617 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.432 | 8.238 | 13.902 | 90.00 | 90.41 | 90.00 | -1603.831 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.565 | 8.320 | 14.260 | 90.00 | 91.50 | 90.00 | -270343.012 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | C2/c (15) | 21.075 | 8.421 | 14.421 | 90.00 | 91.48 | 90.00 | -1593.404 eV | 0.54% | 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.