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) | 7.194 | 8.756 | 13.875 | 82.24 | 81.54 | 80.28 | - | - | Download CIF |
| MACE | P-1 (2) | 6.973 | 8.836 | 13.652 | 80.89 | 80.55 | 79.74 | -567.209 eV | 1.20% | Download CIF |
| MACE-OFF | P-1 (2) | 7.003 | 8.506 | 13.313 | 80.82 | 81.91 | 80.41 | -59482.920 kJ/mol | 1.77% | Download CIF |
| UMA Best | P-1 (2) | 7.196 | 8.755 | 13.879 | 82.23 | 81.52 | 80.29 | -563.891 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.938 | 9.417 | 12.982 | 77.27 | 79.30 | 80.34 | -567.316 eV | 3.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.008 | 8.886 | 12.916 | 78.26 | 81.17 | 80.64 | -59482.888 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.179 | 9.124 | 13.379 | 79.33 | 79.97 | 80.99 | -563.843 eV | 1.81% | 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.