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) | 8.255 | 12.220 | 16.324 | 98.41 | 92.64 | 104.42 | - | - | Download CIF |
| MACE Best | P-1 (2) | 8.255 | 12.220 | 16.324 | 98.41 | 92.64 | 104.42 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 8.394 | 12.392 | 15.887 | 97.47 | 93.43 | 108.21 | -184109.354 kJ/mol | 1.47% | Download CIF |
| UMA | P-1 (2) | 8.279 | 12.275 | 16.392 | 98.51 | 92.66 | 104.45 | -952.184 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.099 | 11.986 | 15.751 | 98.41 | 95.20 | 102.90 | -957.379 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.410 | 12.391 | 15.867 | 97.42 | 93.35 | 108.14 | -184109.355 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.229 | 12.201 | 16.557 | 98.97 | 91.07 | 102.82 | -952.031 eV | 0.66% | 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.