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) | 8.851 | 9.882 | 18.216 | 92.16 | 96.41 | 116.42 | - | - | Download CIF |
| MACE | P-1 (2) | 8.925 | 9.658 | 17.852 | 93.46 | 96.54 | 114.95 | -931.610 eV | 1.12% | Download CIF |
| MACE-OFF | P-1 (2) | 8.751 | 9.721 | 18.035 | 91.78 | 96.58 | 116.24 | -95764.865 kJ/mol | 0.69% | Download CIF |
| UMA Best | P-1 (2) | 8.852 | 9.832 | 18.212 | 92.12 | 96.38 | 116.36 | -926.852 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.898 | 9.801 | 17.414 | 91.88 | 93.80 | 115.43 | -931.611 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.676 | 9.757 | 17.570 | 86.24 | 86.17 | 65.64 | -95764.849 kJ/mol | 7.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.948 | 9.746 | 17.676 | 86.22 | 85.89 | 64.89 | -926.599 eV | 7.20% | 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.