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) | 9.570 | 5.200 | 20.020 | 90.00 | 92.43 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 9.111 | 6.258 | 18.729 | 90.00 | 92.53 | 90.00 | -448.586 eV | 5.27% | Download CIF |
| MACE-OFF | C2/c (15) | 10.062 | 4.071 | 21.202 | 90.00 | 93.65 | 90.00 | -102326.359 kJ/mol | 5.57% | Download CIF |
| UMA | C2/c (15) | 9.534 | 5.149 | 19.893 | 90.00 | 92.66 | 90.00 | -639.127 eV | 0.35% | Download CIF |
| GAFF+MACE | C2/c (15) | 9.261 | 5.184 | 18.931 | 90.00 | 94.56 | 90.00 | -641.520 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 9.260 | 5.073 | 19.607 | 90.00 | 93.40 | 90.00 | -103024.677 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 9.481 | 5.206 | 19.917 | 90.00 | 92.44 | 90.00 | -639.093 eV | 0.26% | 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.