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) | 7.969 | 19.860 | 10.319 | 90.00 | 105.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.143 | 18.820 | 10.078 | 90.00 | 101.43 | 90.00 | -1030.588 eV | 1.99% | Download CIF |
| MACE-OFF | P21/c (14) | 7.695 | 19.091 | 10.187 | 90.00 | 102.61 | 90.00 | -126246.802 kJ/mol | 1.69% | Download CIF |
| UMA Best | P21/c (14) | 7.923 | 19.663 | 10.359 | 90.00 | 104.85 | 90.00 | -1026.510 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.161 | 18.722 | 10.052 | 90.00 | 101.49 | 90.00 | -1030.591 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.777 | 18.989 | 10.398 | 90.00 | 105.76 | 90.00 | -126246.660 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.918 | 19.592 | 10.466 | 90.00 | 104.75 | 90.00 | -1026.432 eV | 0.63% | 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.