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 | P-1 (2) | 8.208 | 12.623 | 22.944 | 89.97 | 89.89 | 79.82 | - | - | Download CIF |
| MACE | P-1 (2) | 7.869 | 12.105 | 23.907 | 90.00 | 90.00 | 79.17 | -1549.130 eV | 2.15% | Download CIF |
| MACE-OFF | P-1 (2) | 7.968 | 12.064 | 22.801 | 90.00 | 90.00 | 79.88 | -164363.545 kJ/mol | 1.35% | Download CIF |
| UMA Best | P-1 (2) | 8.157 | 12.554 | 22.934 | 90.00 | 89.99 | 79.93 | -1542.503 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.875 | 24.086 | 13.072 | 90.00 | 114.82 | 90.00 | -1549.166 eV | 26.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.913 | 23.055 | 13.208 | 90.00 | 115.40 | 90.00 | -164363.430 kJ/mol | 24.75% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.111 | 23.088 | 13.511 | 90.00 | 115.29 | 90.00 | -1542.426 eV | 24.16% | 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.