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) | 5.874 | 10.127 | 17.644 | 79.69 | 86.62 | 88.97 | - | - | Download CIF |
| MACE | P-1 (2) | 5.748 | 10.027 | 18.075 | 75.43 | 82.65 | 86.15 | -699.243 eV | 1.95% | Download CIF |
| MACE-OFF | P-1 (2) | 5.800 | 9.973 | 17.060 | 80.26 | 86.42 | 88.58 | -81076.572 kJ/mol | 1.12% | Download CIF |
| UMA Best | P-1 (2) | 5.878 | 10.136 | 17.656 | 79.69 | 86.61 | 88.97 | -694.529 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.833 | 10.116 | 18.038 | 74.46 | 83.73 | 86.39 | -699.100 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.868 | 10.045 | 16.725 | 79.88 | 87.38 | 89.75 | -81076.574 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.942 | 10.247 | 17.378 | 79.08 | 87.50 | 89.90 | -694.526 eV | 0.87% | 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.