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) | 18.266 | 11.860 | 12.811 | 90.00 | 108.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.080 | 11.738 | 12.477 | 90.00 | 108.69 | 90.00 | -1706.997 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 18.104 | 11.675 | 12.481 | 90.00 | 109.48 | 90.00 | -170903.148 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 18.271 | 11.864 | 12.814 | 90.00 | 108.27 | 90.00 | -1701.334 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 19.725 | 11.301 | 11.728 | 90.00 | 106.00 | 90.00 | -1708.480 eV | 3.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.505 | 11.502 | 12.377 | 90.00 | 109.32 | 90.00 | -170903.147 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.803 | 11.624 | 12.709 | 90.00 | 108.30 | 90.00 | -1701.183 eV | 0.96% | 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.