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) | 4.468 | 5.428 | 6.053 | 103.05 | 91.56 | 101.70 | - | - | Download CIF |
| MACE | P-1 (2) | 4.109 | 5.223 | 5.467 | 99.62 | 97.26 | 99.09 | -94.423 eV | 4.67% | Download CIF |
| MACE-OFF | P-1 (2) | 4.238 | 5.344 | 5.932 | 101.73 | 94.03 | 98.88 | -11358.349 kJ/mol | 2.06% | Download CIF |
| UMA Best | P-1 (2) | 4.419 | 5.358 | 5.960 | 102.78 | 92.55 | 101.06 | -94.316 eV | 0.83% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.840 | 5.381 | 6.680 | 68.27 | 84.56 | 88.43 | -94.110 eV | 9.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.824 | 5.345 | 6.799 | 67.87 | 87.62 | 87.13 | -11358.267 kJ/mol | 9.68% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.927 | 5.373 | 6.983 | 112.61 | 92.14 | 95.16 | -94.235 eV | 6.29% | 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.