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) | 12.326 | 11.255 | 18.552 | 90.00 | 109.04 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.198 | 10.976 | 18.113 | 90.00 | 108.91 | 90.00 | -1639.808 eV | 0.99% | Download CIF |
| MACE-OFF | C2/c (15) | 12.105 | 11.098 | 18.257 | 90.00 | 108.78 | 90.00 | -198880.806 kJ/mol | 0.82% | Download CIF |
| UMA Best | C2/c (15) | 12.328 | 11.257 | 18.552 | 90.00 | 109.05 | 90.00 | -1629.130 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.172 | 10.994 | 18.021 | 90.00 | 107.77 | 90.00 | -1639.796 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.027 | 10.767 | 18.614 | 90.00 | 107.14 | 90.00 | -198880.314 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | C2/c (15) | 12.032 | 11.124 | 18.817 | 90.00 | 106.94 | 90.00 | -1628.555 eV | 1.02% | 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.