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) | 8.423 | 18.986 | 11.116 | 90.00 | 124.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.052 | 19.091 | 11.524 | 90.00 | 131.43 | 90.00 | -942.174 eV | 2.10% | Download CIF |
| MACE-OFF | P21/c (14) | 8.271 | 18.993 | 11.072 | 90.00 | 124.30 | 90.00 | -103805.757 kJ/mol | 0.38% | Download CIF |
| UMA Best | P21/c (14) | 8.422 | 19.004 | 11.120 | 90.00 | 124.25 | 90.00 | -939.110 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 8.111 | 19.074 | 8.605 | 90.00 | 92.83 | 90.00 | -942.168 eV | 7.37% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.366 | 18.868 | 9.025 | 90.00 | 98.11 | 90.00 | -103805.760 kJ/mol | 5.77% | Download CIF |
| GAFF+UMA | P21 (4) | 8.514 | 18.723 | 9.050 | 90.00 | 97.29 | 90.00 | -939.042 eV | 6.01% | 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.