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) | 3.893 | 11.042 | 27.203 | 90.00 | 98.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.824 | 10.905 | 27.207 | 90.00 | 96.33 | 90.00 | -762.537 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 3.856 | 11.066 | 27.080 | 90.00 | 98.17 | 90.00 | -101045.911 kJ/mol | 0.27% | Download CIF |
| UMA Best | P21/c (14) | 3.893 | 11.051 | 27.222 | 90.00 | 98.21 | 90.00 | -758.373 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.719 | 10.851 | 27.775 | 90.00 | 93.13 | 90.00 | -762.518 eV | 1.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.748 | 10.582 | 28.099 | 90.00 | 90.71 | 90.00 | -101045.896 kJ/mol | 2.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.795 | 10.772 | 28.676 | 90.00 | 92.25 | 90.00 | -758.219 eV | 2.28% | 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.