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) | 7.124 | 30.102 | 8.792 | 90.00 | 93.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.889 | 29.488 | 8.266 | 90.00 | 91.37 | 90.00 | -1239.692 eV | 2.08% | Download CIF |
| MACE-OFF | P21/c (14) | 7.102 | 29.924 | 8.365 | 90.00 | 92.41 | 90.00 | -133313.628 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 7.108 | 30.001 | 8.775 | 90.00 | 93.54 | 90.00 | -1228.539 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.902 | 29.521 | 8.256 | 90.00 | 91.37 | 90.00 | -1239.687 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.112 | 30.078 | 8.442 | 90.00 | 92.10 | 90.00 | -133313.536 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.162 | 30.249 | 8.656 | 90.00 | 93.08 | 90.00 | -1228.453 eV | 0.47% | 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.