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) | 10.026 | 14.221 | 8.566 | 90.00 | 111.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.176 | 13.926 | 8.382 | 90.00 | 113.84 | 90.00 | -732.198 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 9.950 | 13.654 | 8.407 | 90.00 | 112.01 | 90.00 | -89257.847 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 10.031 | 14.228 | 8.570 | 90.00 | 111.47 | 90.00 | -728.067 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.187 | 13.812 | 8.423 | 90.00 | 114.09 | 90.00 | -732.180 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.955 | 13.469 | 8.433 | 90.00 | 111.43 | 90.00 | -89257.799 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.105 | 13.634 | 8.679 | 90.00 | 111.49 | 90.00 | -727.968 eV | 1.04% | 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.