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) | 18.788 | 6.694 | 21.013 | 90.00 | 90.76 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.655 | 6.648 | 19.520 | 90.00 | 90.16 | 90.00 | -1741.110 eV | 2.12% | Download CIF |
| MACE-OFF | C2/c (15) | 19.277 | 5.645 | 21.156 | 90.00 | 93.92 | 90.00 | -201834.563 kJ/mol | 3.45% | Download CIF |
| UMA Best | C2/c (15) | 18.978 | 6.689 | 21.001 | 90.00 | 90.14 | 90.00 | -1731.686 eV | 0.25% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.178 | 6.103 | 19.754 | 90.00 | 91.05 | 90.00 | -1740.759 eV | 4.62% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.532 | 6.618 | 20.686 | 90.00 | 90.10 | 90.00 | -203680.567 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.068 | 6.660 | 21.317 | 90.00 | 92.44 | 90.00 | -1732.239 eV | 0.73% | 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.