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) | 7.108 | 10.225 | 12.417 | 90.00 | 110.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.998 | 10.319 | 12.091 | 90.00 | 109.32 | 90.00 | -554.209 eV | 0.96% | Download CIF |
| MACE-OFF | P21/c (14) | 6.839 | 10.165 | 12.344 | 90.00 | 112.66 | 90.00 | -69814.353 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 7.116 | 10.281 | 12.384 | 90.00 | 110.87 | 90.00 | -552.090 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.809 | 9.458 | 9.973 | 90.00 | 102.25 | 90.00 | -553.617 eV | 9.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.577 | 9.139 | 10.322 | 90.00 | 105.20 | 90.00 | -69814.028 kJ/mol | 8.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.438 | 9.703 | 10.940 | 90.00 | 109.74 | 90.00 | -551.838 eV | 6.03% | 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.