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) | 11.207 | 9.899 | 16.574 | 90.00 | 129.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.620 | 9.295 | 16.775 | 90.00 | 127.33 | 90.00 | -899.997 eV | 2.34% | Download CIF |
| MACE-OFF | P21/c (14) | 11.236 | 9.558 | 16.418 | 90.00 | 130.67 | 90.00 | -105986.043 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21/c (14) | 11.204 | 9.875 | 16.564 | 90.00 | 130.00 | 90.00 | -896.815 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.600 | 9.133 | 16.928 | 90.00 | 126.64 | 90.00 | -899.973 eV | 2.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.791 | 9.076 | 17.453 | 90.00 | 128.13 | 90.00 | -105985.973 kJ/mol | 3.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.694 | 9.126 | 17.621 | 90.00 | 126.87 | 90.00 | -896.567 eV | 3.40% | 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.