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) | 7.814 | 11.758 | 15.119 | 90.00 | 102.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.886 | 11.811 | 15.232 | 90.00 | 102.50 | 90.00 | -862.939 eV | 0.37% | Download CIF |
| MACE-OFF | P21/c (14) | 7.575 | 11.582 | 14.710 | 90.00 | 104.58 | 90.00 | -128872.259 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 7.862 | 11.771 | 15.174 | 90.00 | 102.41 | 90.00 | -856.563 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.974 | 11.675 | 14.257 | 90.00 | 107.85 | 90.00 | -862.372 eV | 4.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.103 | 11.367 | 13.332 | 90.00 | 111.21 | 90.00 | -128871.726 kJ/mol | 6.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.278 | 11.630 | 13.767 | 90.00 | 110.12 | 90.00 | -855.464 eV | 5.48% | 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.