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 | 7.431 | 13.467 | 83.26 | 85.93 | 64.74 | - | - | Download CIF |
| MACE | P-1 (2) | 7.248 | 7.598 | 12.939 | 85.55 | 84.96 | 63.56 | -417.588 eV | 1.58% | Download CIF |
| MACE-OFF | P-1 (2) | 7.161 | 7.411 | 13.517 | 93.14 | 95.15 | 118.78 | -59852.082 kJ/mol | 6.94% | Download CIF |
| UMA Best | P-1 (2) | 7.192 | 7.438 | 13.485 | 83.31 | 85.94 | 64.71 | -416.394 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.157 | 7.700 | 12.912 | 86.36 | 83.96 | 63.54 | -417.589 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.150 | 7.355 | 13.606 | 92.98 | 95.57 | 118.58 | -59852.083 kJ/mol | 7.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.051 | 7.333 | 13.589 | 83.38 | 84.91 | 63.99 | -416.392 eV | 0.86% | 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.