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) | 12.838 | 8.149 | 20.246 | 90.00 | 90.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.947 | 8.108 | 19.259 | 90.00 | 90.78 | 90.00 | -1504.566 eV | 1.08% | Download CIF |
| MACE-OFF | P21/c (14) | 12.744 | 7.954 | 19.793 | 90.00 | 90.12 | 90.00 | -160241.975 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 12.843 | 8.150 | 20.249 | 90.00 | 90.30 | 90.00 | -1500.059 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.955 | 8.085 | 19.279 | 90.00 | 90.94 | 90.00 | -1504.594 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.694 | 7.950 | 19.861 | 90.00 | 90.23 | 90.00 | -160241.979 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.787 | 8.167 | 20.286 | 90.00 | 90.32 | 90.00 | -1500.010 eV | 0.14% | 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.