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) | 8.054 | 11.495 | 12.722 | 90.00 | 91.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.020 | 11.163 | 12.246 | 90.00 | 90.74 | 90.00 | -799.821 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 7.930 | 11.329 | 12.530 | 90.00 | 92.54 | 90.00 | -89526.586 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 8.058 | 11.499 | 12.728 | 90.00 | 91.32 | 90.00 | -795.548 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.187 | 10.636 | 12.978 | 90.00 | 90.45 | 90.00 | -799.627 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.102 | 10.857 | 12.799 | 90.00 | 92.52 | 90.00 | -89526.387 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.321 | 10.736 | 13.134 | 90.00 | 90.84 | 90.00 | -795.408 eV | 2.24% | 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.