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) | 11.769 | 19.684 | 22.706 | 112.09 | 90.07 | 99.01 | - | - | Download CIF |
| MACE | P-1 (2) | 11.682 | 19.570 | 22.529 | 68.32 | 89.96 | 80.86 | -3197.994 eV | 6.09% | Download CIF |
| MACE-OFF | P-1 (2) | 11.580 | 19.303 | 22.489 | 68.63 | 89.97 | 80.95 | -300502.478 kJ/mol | 6.45% | Download CIF |
| UMA Best | P-1 (2) | 11.768 | 19.684 | 22.706 | 112.09 | 90.07 | 99.01 | -3191.958 eV | 0.00% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.055 | 19.640 | 22.856 | 68.36 | 88.76 | 81.90 | -3197.347 eV | 6.91% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.061 | 19.258 | 22.834 | 68.86 | 88.69 | 81.52 | -300501.575 kJ/mol | 7.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.807 | 19.708 | 22.628 | 112.18 | 90.08 | 99.11 | -3191.738 eV | 0.15% | 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.