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) | 8.100 | 8.978 | 18.389 | 90.00 | 113.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.710 | 8.933 | 18.524 | 90.00 | 113.22 | 90.00 | -818.221 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 7.987 | 8.664 | 18.113 | 90.00 | 112.73 | 90.00 | -86938.219 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 8.023 | 9.008 | 18.347 | 90.00 | 112.47 | 90.00 | -814.431 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.835 | 9.160 | 17.961 | 90.00 | 111.36 | 90.00 | -818.169 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.013 | 8.931 | 16.965 | 90.00 | 113.73 | 90.00 | -86937.865 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.978 | 9.326 | 17.531 | 90.00 | 111.87 | 90.00 | -814.273 eV | 1.80% | 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.