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) | 14.025 | 7.386 | 18.666 | 90.00 | 125.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.952 | 6.909 | 16.996 | 90.00 | 114.77 | 90.00 | -979.377 eV | 3.65% | Download CIF |
| MACE-OFF | P21/c (14) | 13.702 | 7.361 | 18.592 | 90.00 | 127.72 | 90.00 | -123808.048 kJ/mol | 0.71% | Download CIF |
| UMA Best | P21/c (14) | 14.040 | 7.396 | 18.704 | 90.00 | 125.65 | 90.00 | -975.562 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.447 | 7.154 | 18.958 | 90.00 | 125.28 | 90.00 | -978.784 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.728 | 7.366 | 18.795 | 90.00 | 128.69 | 90.00 | -123808.017 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.975 | 7.423 | 19.084 | 90.00 | 127.46 | 90.00 | -975.519 eV | 0.69% | 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.