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) | 4.201 | 8.192 | 10.198 | 89.39 | 79.67 | 78.06 | - | - | Download CIF |
| MACE | P-1 (2) | 4.256 | 7.674 | 10.046 | 92.34 | 101.22 | 102.75 | -213.371 eV | 6.08% | Download CIF |
| MACE-OFF | P-1 (2) | 4.086 | 7.852 | 10.277 | 89.51 | 79.06 | 80.52 | -33570.540 kJ/mol | 1.57% | Download CIF |
| UMA Best | P-1 (2) | 4.263 | 8.297 | 10.340 | 89.24 | 79.68 | 78.02 | -213.852 eV | 0.71% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.280 | 7.706 | 9.954 | 94.69 | 98.68 | 103.73 | -213.320 eV | 6.33% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 4.067 | 8.472 | 9.702 | 97.25 | 92.25 | 102.42 | -33570.357 kJ/mol | 6.06% | Download CIF |
| GAFF+UMA | P1 (1) | 4.342 | 8.662 | 9.809 | 82.31 | 87.45 | 76.36 | -213.828 eV | 3.68% | 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.