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) | 11.040 | 7.235 | 30.500 | 90.00 | 110.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.846 | 7.199 | 30.046 | 90.00 | 109.72 | 90.00 | -1532.318 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 10.792 | 7.056 | 29.933 | 90.00 | 110.44 | 90.00 | -160789.640 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 11.043 | 7.236 | 30.507 | 90.00 | 110.20 | 90.00 | -1526.143 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.855 | 7.280 | 29.891 | 90.00 | 109.96 | 90.00 | -1532.239 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.787 | 7.093 | 29.890 | 90.00 | 110.69 | 90.00 | -160789.592 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.090 | 7.334 | 30.326 | 90.00 | 111.02 | 90.00 | -1526.051 eV | 0.47% | 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.