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) | 7.346 | 15.088 | 12.337 | 90.00 | 107.15 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.505 | 15.468 | 12.036 | 90.00 | 109.15 | 90.00 | -857.535 eV | 1.37% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.322 | 15.026 | 12.275 | 90.00 | 106.72 | 90.00 | -145466.899 kJ/mol | 0.25% | Download CIF |
| UMA | P21/c (14) | 7.419 | 15.308 | 12.454 | 90.00 | 106.91 | 90.00 | -854.177 eV | 0.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.656 | 15.543 | 11.842 | 90.00 | 110.55 | 90.00 | -857.520 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.551 | 15.100 | 12.030 | 90.00 | 109.88 | 90.00 | -145466.932 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.857 | 15.679 | 12.224 | 90.00 | 114.64 | 90.00 | -854.009 eV | 2.66% | 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.