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 | Cc (9) | 6.281 | 28.133 | 8.380 | 90.00 | 97.87 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 6.331 | 27.929 | 7.960 | 90.00 | 94.11 | 90.00 | -960.673 eV | 1.44% | Download CIF |
| MACE-OFF | Cc (9) | 6.180 | 28.037 | 7.943 | 90.00 | 98.31 | 90.00 | -103540.094 kJ/mol | 1.24% | Download CIF |
| UMA Best | Cc (9) | 6.259 | 28.130 | 8.348 | 90.00 | 97.74 | 90.00 | -957.538 eV | 0.13% | Download CIF |
| GAFF+MACE | Cc (9) | 6.335 | 28.145 | 7.925 | 90.00 | 94.24 | 90.00 | -960.655 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 6.127 | 28.726 | 7.974 | 90.00 | 100.13 | 90.00 | -103539.895 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | Cc (9) | 6.211 | 28.832 | 8.221 | 90.00 | 98.27 | 90.00 | -957.403 eV | 0.95% | 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.