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) | 10.601 | 20.517 | 28.778 | 90.00 | 106.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.423 | 20.104 | 27.830 | 90.00 | 106.94 | 90.00 | -3893.630 eV | 1.17% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.601 | 20.517 | 28.778 | 90.00 | 106.92 | 90.00 | - | 0.00% | Download CIF |
| UMA | P21/c (14) | 10.608 | 20.580 | 28.590 | 90.00 | 108.28 | 90.00 | -3879.115 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.250 | 19.863 | 27.676 | 90.00 | 111.00 | 90.00 | -3893.122 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.616 | 20.165 | 28.190 | 90.00 | 109.96 | 90.00 | -376128.110 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.596 | 20.344 | 28.643 | 90.00 | 107.42 | 90.00 | -3878.932 eV | 0.27% | 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.