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) | 6.612 | 10.456 | 13.372 | 83.34 | 79.71 | 77.55 | - | - | Download CIF |
| MACE | P-1 (2) | 6.582 | 10.376 | 13.245 | 83.33 | 79.15 | 77.39 | -603.078 eV | 0.43% | Download CIF |
| MACE-OFF | P-1 (2) | 6.467 | 10.289 | 12.839 | 84.31 | 79.54 | 77.38 | -63355.596 kJ/mol | 1.42% | Download CIF |
| UMA Best | P-1 (2) | 6.579 | 10.464 | 13.342 | 83.26 | 79.51 | 77.37 | -599.568 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.438 | 10.444 | 13.212 | 83.35 | 79.20 | 78.06 | -603.039 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.404 | 10.387 | 12.953 | 83.91 | 79.83 | 78.32 | -63355.524 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.480 | 10.572 | 13.266 | 83.07 | 80.04 | 77.89 | -599.546 eV | 0.73% | 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.