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) | 7.473 | 7.939 | 10.195 | 73.01 | 69.94 | 68.21 | - | - | Download CIF |
| MACE | P-1 (2) | 7.819 | 8.178 | 10.082 | 68.97 | 72.90 | 61.46 | -344.894 eV | 2.73% | Download CIF |
| MACE-OFF | P-1 (2) | 7.812 | 7.867 | 10.202 | 70.67 | 68.89 | 64.75 | -50617.244 kJ/mol | 1.55% | Download CIF |
| UMA Best | P-1 (2) | 7.498 | 7.966 | 10.231 | 73.04 | 69.92 | 68.19 | -344.099 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.805 | 8.095 | 10.109 | 69.20 | 72.09 | 62.58 | -344.866 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.758 | 7.774 | 9.027 | 83.61 | 75.73 | 78.27 | -50617.153 kJ/mol | 5.34% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.788 | 8.209 | 9.001 | 75.30 | 85.78 | 80.06 | -343.938 eV | 6.00% | 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.