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) | 9.344 | 10.109 | 13.312 | 90.00 | 95.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.062 | 10.219 | 13.362 | 90.00 | 97.86 | 90.00 | -821.676 eV | 0.95% | Download CIF |
| MACE-OFF | P21/c (14) | 9.076 | 9.964 | 12.939 | 90.00 | 94.43 | 90.00 | -103040.162 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21/c (14) | 9.353 | 10.131 | 13.310 | 90.00 | 95.80 | 90.00 | -818.512 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.015 | 10.254 | 13.405 | 90.00 | 97.80 | 90.00 | -821.673 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.965 | 10.043 | 12.934 | 90.00 | 94.48 | 90.00 | -103040.154 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.095 | 10.262 | 13.385 | 90.00 | 95.60 | 90.00 | -818.431 eV | 0.80% | 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.