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) | 6.002 | 10.335 | 15.199 | 87.43 | 83.53 | 83.58 | - | - | Download CIF |
| MACE | P-1 (2) | 5.933 | 10.083 | 14.863 | 87.82 | 81.92 | 83.02 | -607.332 eV | 1.20% | Download CIF |
| MACE-OFF | P-1 (2) | 5.916 | 10.052 | 15.077 | 86.78 | 84.22 | 84.14 | -84803.602 kJ/mol | 1.00% | Download CIF |
| UMA Best | P-1 (2) | 6.006 | 10.342 | 15.210 | 87.42 | 83.54 | 83.58 | -602.662 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.101 | 9.661 | 14.918 | 87.00 | 81.16 | 82.87 | -607.349 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.029 | 9.785 | 14.972 | 87.10 | 83.12 | 84.71 | -84803.598 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.142 | 10.075 | 15.210 | 86.79 | 82.29 | 84.07 | -602.611 eV | 1.04% | 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.