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) | 7.187 | 10.722 | 16.945 | 100.65 | 96.45 | 100.05 | - | - | Download CIF |
| MACE | P-1 (2) | 7.240 | 10.835 | 15.856 | 103.14 | 94.89 | 101.69 | -756.201 eV | 1.90% | Download CIF |
| MACE-OFF | P-1 (2) | 7.125 | 10.344 | 16.518 | 100.41 | 96.46 | 102.11 | -93434.381 kJ/mol | 1.37% | Download CIF |
| UMA Best | P-1 (2) | 7.152 | 10.653 | 16.831 | 100.92 | 96.93 | 100.85 | -752.145 eV | 0.44% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.257 | 10.726 | 15.562 | 100.43 | 95.46 | 102.58 | -756.273 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.187 | 10.317 | 16.365 | 99.35 | 97.05 | 103.96 | -93434.418 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.308 | 10.586 | 16.657 | 99.99 | 97.93 | 103.90 | -752.089 eV | 1.33% | 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.