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) | 14.457 | 7.977 | 27.967 | 90.00 | 114.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.301 | 7.801 | 27.336 | 90.00 | 115.30 | 90.00 | -1926.608 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 14.149 | 7.767 | 27.300 | 90.00 | 114.12 | 90.00 | -232089.988 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 14.446 | 7.975 | 27.966 | 90.00 | 114.52 | 90.00 | -1918.173 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.401 | 7.782 | 27.401 | 90.00 | 116.91 | 90.00 | -1926.641 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.957 | 7.880 | 27.532 | 90.00 | 115.96 | 90.00 | -232089.869 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.258 | 8.119 | 28.202 | 90.00 | 117.22 | 90.00 | -1917.938 eV | 0.92% | 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.