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) | 6.660 | 8.612 | 21.660 | 90.00 | 107.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.823 | 8.666 | 21.177 | 90.00 | 108.64 | 90.00 | -778.894 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 6.388 | 8.427 | 22.087 | 90.00 | 106.58 | 90.00 | -115146.082 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 6.644 | 8.669 | 21.584 | 90.00 | 106.94 | 90.00 | -775.756 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.894 | 8.656 | 20.379 | 90.00 | 107.75 | 90.00 | -778.235 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.855 | 8.439 | 20.501 | 90.00 | 107.83 | 90.00 | -115145.935 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.926 | 8.717 | 20.588 | 90.00 | 106.62 | 90.00 | -775.678 eV | 1.74% | 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.