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) | 9.237 | 10.035 | 10.679 | 65.64 | 67.83 | 73.45 | - | - | Download CIF |
| MACE | P-1 (2) | 9.092 | 9.869 | 10.495 | 67.17 | 66.75 | 73.29 | -551.446 eV | 1.08% | Download CIF |
| MACE-OFF | P-1 (2) | 9.210 | 9.718 | 10.345 | 66.57 | 67.40 | 72.48 | -57321.592 kJ/mol | 1.31% | Download CIF |
| UMA Best | P-1 (2) | 9.213 | 9.909 | 10.599 | 66.13 | 67.36 | 73.69 | -548.390 eV | 0.49% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.288 | 9.645 | 10.348 | 68.92 | 65.92 | 73.83 | -551.432 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.290 | 9.721 | 10.062 | 67.64 | 67.35 | 72.39 | -57321.589 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.374 | 9.863 | 10.263 | 67.76 | 67.08 | 73.69 | -548.361 eV | 1.47% | 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.