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) | 7.855 | 15.001 | 11.813 | 90.00 | 127.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.657 | 14.766 | 11.717 | 90.00 | 127.26 | 90.00 | -706.793 eV | 0.83% | Download CIF |
| MACE-OFF | P21/c (14) | 7.764 | 14.567 | 11.685 | 90.00 | 126.64 | 90.00 | -108578.127 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 7.860 | 15.003 | 11.818 | 90.00 | 127.37 | 90.00 | -706.356 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.211 | 13.961 | 11.839 | 90.00 | 128.93 | 90.00 | -706.789 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.820 | 14.887 | 11.501 | 90.00 | 127.12 | 90.00 | -108577.883 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.958 | 15.214 | 11.663 | 90.00 | 127.38 | 90.00 | -706.008 eV | 0.67% | 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.