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) | 16.461 | 12.567 | 12.991 | 90.00 | 99.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.604 | 11.936 | 13.500 | 90.00 | 98.76 | 90.00 | -1783.384 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 16.132 | 12.533 | 12.865 | 90.00 | 100.09 | 90.00 | -235770.594 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 16.503 | 12.601 | 13.097 | 90.00 | 99.02 | 90.00 | -1774.017 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.566 | 11.975 | 13.458 | 90.00 | 97.86 | 90.00 | -1783.392 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.050 | 12.518 | 12.864 | 90.00 | 96.03 | 90.00 | -235770.501 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.373 | 12.504 | 13.201 | 90.00 | 96.26 | 90.00 | -1774.034 eV | 0.71% | 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.