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) | 21.446 | 11.468 | 11.400 | 90.00 | 107.91 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.984 | 11.195 | 11.146 | 90.00 | 106.39 | 90.00 | -1835.592 eV | 1.27% | Download CIF |
| MACE-OFF | C2/c (15) | 21.021 | 11.315 | 11.171 | 90.00 | 106.19 | 90.00 | -197363.734 kJ/mol | 1.05% | Download CIF |
| UMA Best | C2/c (15) | 21.449 | 11.472 | 11.406 | 90.00 | 107.82 | 90.00 | -1830.034 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.410 | 11.541 | 12.055 | 118.13 | 101.73 | 90.40 | -917.777 eV | 12.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.533 | 11.799 | 12.663 | 117.43 | 101.18 | 90.32 | -98681.981 kJ/mol | 14.78% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.728 | 12.054 | 12.985 | 116.58 | 102.87 | 90.95 | -914.876 eV | 15.29% | 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.