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) | 6.518 | 7.288 | 13.210 | 94.27 | 97.77 | 97.32 | - | - | Download CIF |
| MACE | P-1 (2) | 6.402 | 7.330 | 13.013 | 93.50 | 98.05 | 97.31 | -417.758 eV | 0.74% | Download CIF |
| MACE-OFF | P-1 (2) | 6.446 | 7.103 | 13.141 | 93.93 | 97.76 | 96.39 | -52670.673 kJ/mol | 0.81% | Download CIF |
| UMA Best | P-1 (2) | 6.524 | 7.284 | 13.313 | 94.15 | 97.93 | 96.83 | -416.987 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.276 | 7.495 | 12.978 | 91.26 | 99.39 | 97.56 | -417.757 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.453 | 7.051 | 13.170 | 94.85 | 98.97 | 97.73 | -52670.673 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.615 | 7.246 | 13.341 | 94.01 | 98.13 | 99.22 | -416.960 eV | 0.74% | 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.