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) | 6.003 | 14.415 | 5.207 | 90.00 | 112.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.842 | 15.326 | 5.365 | 90.00 | 112.85 | 90.00 | -312.585 eV | 2.07% | Download CIF |
| MACE-OFF | P21/c (14) | 5.949 | 13.705 | 5.087 | 90.00 | 115.19 | 90.00 | -48378.304 kJ/mol | 1.63% | Download CIF |
| UMA Best | P21/c (14) | 6.042 | 14.628 | 5.277 | 90.00 | 113.37 | 90.00 | -310.871 eV | 0.69% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.824 | 12.635 | 6.173 | 90.00 | 99.59 | 90.00 | -312.102 eV | 6.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.695 | 11.779 | 5.257 | 90.00 | 100.54 | 90.00 | -48378.042 kJ/mol | 5.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.975 | 12.239 | 6.162 | 90.00 | 103.36 | 90.00 | -309.683 eV | 6.47% | 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.