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) | 9.903 | 10.184 | 13.584 | 90.00 | 102.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.676 | 9.327 | 12.365 | 90.00 | 106.27 | 90.00 | -951.174 eV | 3.62% | Download CIF |
| MACE-OFF | P21/c (14) | 9.800 | 9.935 | 13.141 | 90.00 | 103.86 | 90.00 | -95505.186 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 9.884 | 9.964 | 13.457 | 90.00 | 102.79 | 90.00 | -946.926 eV | 0.57% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.667 | 9.461 | 12.236 | 90.00 | 104.21 | 90.00 | -950.958 eV | 3.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.907 | 10.012 | 12.952 | 90.00 | 102.14 | 90.00 | -95505.083 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.956 | 10.080 | 13.209 | 90.00 | 102.03 | 90.00 | -946.816 eV | 0.77% | 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.