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 | P21/c (14) | 13.176 | 7.091 | 22.749 | 90.00 | 123.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.777 | 6.986 | 22.533 | 90.00 | 124.44 | 90.00 | -1191.737 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 12.997 | 6.928 | 22.275 | 90.00 | 124.55 | 90.00 | -138529.888 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 13.182 | 7.093 | 22.756 | 90.00 | 123.23 | 90.00 | -1185.002 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.846 | 6.949 | 22.050 | 90.00 | 122.46 | 90.00 | -1191.676 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.049 | 6.857 | 21.874 | 90.00 | 123.41 | 90.00 | -138530.039 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.303 | 6.974 | 22.189 | 90.00 | 122.19 | 90.00 | -1184.905 eV | 0.94% | 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.