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) | 21.960 | 8.953 | 16.812 | 90.00 | 112.55 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.093 | 8.563 | 17.576 | 90.00 | 110.01 | 90.00 | -2078.739 eV | 2.38% | Download CIF |
| MACE-OFF | C2/c (15) | 21.799 | 8.483 | 16.298 | 90.00 | 113.66 | 90.00 | -211031.124 kJ/mol | 1.61% | Download CIF |
| UMA Best | C2/c (15) | 21.969 | 8.953 | 16.812 | 90.00 | 112.52 | 90.00 | -2072.057 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.642 | 8.195 | 18.449 | 90.00 | 114.24 | 90.00 | -2078.393 eV | 3.43% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.006 | 8.498 | 16.416 | 90.00 | 113.01 | 90.00 | -211030.941 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.251 | 8.640 | 16.925 | 90.00 | 114.17 | 90.00 | -2072.157 eV | 1.06% | 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.