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) | 7.982 | 14.586 | 6.666 | 90.00 | 110.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.643 | 14.602 | 7.057 | 90.00 | 111.67 | 90.00 | -486.939 eV | 1.85% | Download CIF |
| MACE-OFF | P21/c (14) | 7.983 | 14.575 | 6.657 | 90.00 | 109.98 | 90.00 | -57884.889 kJ/mol | 0.05% | Download CIF |
| UMA Best | P21/c (14) | 7.987 | 14.600 | 6.666 | 90.00 | 110.10 | 90.00 | -485.335 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.698 | 15.332 | 7.173 | 90.00 | 117.26 | 90.00 | -486.953 eV | 3.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.090 | 15.460 | 7.106 | 90.00 | 111.09 | 90.00 | -57884.692 kJ/mol | 4.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.316 | 15.682 | 7.413 | 90.00 | 113.06 | 90.00 | -484.788 eV | 4.78% | 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.