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) | 13.242 | 7.651 | 14.519 | 90.00 | 111.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.326 | 7.726 | 14.518 | 90.00 | 112.86 | 90.00 | -934.586 eV | 0.39% | Download CIF |
| MACE-OFF | P21/c (14) | 13.170 | 7.393 | 14.381 | 90.00 | 112.12 | 90.00 | -106121.708 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 13.249 | 7.655 | 14.526 | 90.00 | 111.62 | 90.00 | -931.907 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.354 | 7.602 | 15.529 | 90.00 | 118.32 | 90.00 | -934.683 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.124 | 7.439 | 14.259 | 90.00 | 111.36 | 90.00 | -106121.698 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.231 | 7.712 | 14.371 | 90.00 | 110.67 | 90.00 | -931.910 eV | 0.40% | 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.