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 | C2 (5) | 26.945 | 5.994 | 20.038 | 90.00 | 121.99 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 26.403 | 5.912 | 19.608 | 90.00 | 122.57 | 90.00 | -1723.500 eV | 0.98% | Download CIF |
| MACE-OFF | C2 (5) | 26.199 | 5.941 | 19.580 | 90.00 | 121.87 | 90.00 | -199132.902 kJ/mol | 1.00% | Download CIF |
| UMA Best | C2 (5) | 26.744 | 5.996 | 19.896 | 90.00 | 121.94 | 90.00 | -1715.266 eV | 0.25% | Download CIF |
| GAFF+MACE | C2 (5) | 25.797 | 6.110 | 19.594 | 90.00 | 122.23 | 90.00 | -1723.111 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 25.632 | 6.056 | 19.488 | 90.00 | 121.63 | 90.00 | -199133.097 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | C2 (5) | 25.890 | 6.169 | 19.607 | 90.00 | 121.63 | 90.00 | -1715.212 eV | 1.53% | 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.