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) | 10.020 | 5.320 | 14.148 | 90.00 | 125.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.853 | 5.343 | 13.931 | 90.00 | 123.41 | 90.00 | -426.479 eV | 0.76% | Download CIF |
| MACE-OFF | P21/c (14) | 9.705 | 5.159 | 13.973 | 90.00 | 125.24 | 90.00 | -63542.179 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 10.044 | 5.336 | 14.190 | 90.00 | 125.15 | 90.00 | -424.129 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.308 | 5.212 | 14.186 | 90.00 | 126.75 | 90.00 | -426.418 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.653 | 5.173 | 13.922 | 90.00 | 125.30 | 90.00 | -63542.171 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.179 | 5.444 | 14.262 | 90.00 | 127.75 | 90.00 | -424.089 eV | 1.04% | 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.