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) | 8.502 | 21.675 | 9.170 | 90.00 | 120.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.492 | 21.285 | 8.652 | 90.00 | 116.93 | 90.00 | -984.310 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 8.159 | 21.161 | 8.866 | 90.00 | 119.86 | 90.00 | -87818.002 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 8.346 | 21.596 | 9.061 | 90.00 | 120.20 | 90.00 | -981.779 eV | 0.63% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.384 | 22.894 | 8.076 | 90.00 | 115.29 | 90.00 | -984.197 eV | 3.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.169 | 22.633 | 8.126 | 90.00 | 115.56 | 90.00 | -87817.837 kJ/mol | 3.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.287 | 22.962 | 8.334 | 90.00 | 116.28 | 90.00 | -981.540 eV | 3.35% | 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.