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) | 9.892 | 12.848 | 10.655 | 90.00 | 111.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.601 | 12.697 | 10.396 | 90.00 | 111.43 | 90.00 | -829.713 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 9.601 | 12.777 | 10.177 | 90.00 | 110.16 | 90.00 | -115263.756 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21/c (14) | 9.774 | 12.832 | 10.503 | 90.00 | 110.87 | 90.00 | -828.337 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.871 | 12.650 | 10.035 | 90.00 | 109.12 | 90.00 | -829.664 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.806 | 12.728 | 10.065 | 90.00 | 107.89 | 90.00 | -115263.565 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.154 | 12.869 | 10.410 | 90.00 | 109.07 | 90.00 | -828.146 eV | 1.09% | 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.