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 | P21/c (14) | 18.571 | 9.656 | 11.994 | 90.00 | 106.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.188 | 9.835 | 11.474 | 90.00 | 108.32 | 90.00 | -1366.526 eV | 1.54% | Download CIF |
| MACE-OFF | P21/c (14) | 18.192 | 9.580 | 11.671 | 90.00 | 107.42 | 90.00 | -160159.632 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 18.577 | 9.660 | 11.997 | 90.00 | 106.51 | 90.00 | -1360.885 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.154 | 9.815 | 11.490 | 90.00 | 107.86 | 90.00 | -1366.533 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.213 | 9.628 | 11.605 | 90.00 | 108.11 | 90.00 | -160159.643 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.620 | 9.767 | 11.834 | 90.00 | 108.50 | 90.00 | -1360.811 eV | 0.64% | 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.