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) | 27.697 | 4.868 | 21.011 | 90.00 | 118.15 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.389 | 4.800 | 20.862 | 90.00 | 117.55 | 90.00 | -1713.187 eV | 0.59% | Download CIF |
| MACE-OFF | C2/c (15) | 27.639 | 4.766 | 20.703 | 90.00 | 118.47 | 90.00 | -223321.384 kJ/mol | 0.66% | Download CIF |
| UMA Best | C2/c (15) | 27.719 | 4.878 | 21.053 | 90.00 | 118.15 | 90.00 | -1707.477 eV | 0.08% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.486 | 4.647 | 21.304 | 90.00 | 116.46 | 90.00 | -1713.322 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.721 | 4.788 | 20.571 | 90.00 | 118.58 | 90.00 | -223321.362 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.769 | 4.890 | 21.119 | 90.00 | 118.35 | 90.00 | -1707.472 eV | 0.22% | 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.