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) | 17.948 | 7.685 | 17.156 | 90.00 | 92.07 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 17.960 | 7.682 | 17.195 | 90.00 | 92.36 | 90.00 | -1621.443 eV | 0.08% | Download CIF |
| MACE-OFF | C2/c (15) | 17.708 | 7.457 | 16.673 | 90.00 | 93.46 | 90.00 | -158298.711 kJ/mol | 1.31% | Download CIF |
| UMA Best | C2/c (15) | 17.958 | 7.686 | 17.161 | 90.00 | 92.10 | 90.00 | -1615.027 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 17.666 | 7.959 | 17.121 | 90.00 | 98.25 | 90.00 | -1620.867 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 17.629 | 7.789 | 16.419 | 90.00 | 96.38 | 90.00 | -158298.372 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | C2/c (15) | 17.937 | 7.926 | 17.062 | 90.00 | 94.27 | 90.00 | -1614.928 eV | 0.83% | 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.