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) | 20.417 | 7.711 | 16.719 | 90.00 | 113.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.923 | 7.787 | 16.403 | 90.00 | 114.74 | 90.00 | -1542.067 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 19.995 | 7.379 | 16.148 | 90.00 | 111.43 | 90.00 | -205844.201 kJ/mol | 1.84% | Download CIF |
| UMA Best | P21/c (14) | 20.382 | 7.662 | 16.612 | 90.00 | 113.46 | 90.00 | -1533.021 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.904 | 7.758 | 16.498 | 90.00 | 114.78 | 90.00 | -1542.056 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.891 | 7.337 | 16.701 | 90.00 | 113.73 | 90.00 | -205843.791 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.922 | 7.617 | 16.999 | 90.00 | 114.69 | 90.00 | -1533.058 eV | 0.98% | 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.