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) | 7.600 | 21.916 | 7.771 | 90.00 | 98.83 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.469 | 21.551 | 7.728 | 90.00 | 96.51 | 90.00 | -836.171 eV | 0.87% | Download CIF |
| MACE-OFF | P21/c (14) | 7.389 | 21.719 | 7.761 | 90.00 | 100.60 | 90.00 | -111638.707 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 7.546 | 21.875 | 7.747 | 90.00 | 98.70 | 90.00 | -834.353 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.363 | 21.758 | 7.775 | 90.00 | 96.79 | 90.00 | -836.189 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.196 | 22.096 | 7.850 | 90.00 | 102.17 | 90.00 | -111638.676 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.358 | 22.219 | 7.882 | 90.00 | 100.21 | 90.00 | -834.304 eV | 1.13% | 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.