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) | 14.608 | 4.670 | 28.751 | 90.00 | 90.46 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 14.608 | 4.670 | 28.751 | 90.00 | 90.46 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 14.792 | 4.382 | 28.062 | 90.00 | 92.62 | 90.00 | -145625.402 kJ/mol | 1.84% | Download CIF |
| UMA | P21/c (14) | 14.612 | 4.671 | 28.764 | 90.00 | 90.47 | 90.00 | -1332.674 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.608 | 4.670 | 28.751 | 90.00 | 90.46 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.662 | 4.953 | 27.719 | 90.00 | 90.90 | 90.00 | -145624.951 kJ/mol | 2.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.866 | 4.939 | 28.345 | 90.00 | 90.46 | 90.00 | -1332.422 eV | 2.04% | 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.