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) | 7.110 | 12.565 | 14.381 | 72.62 | 83.93 | 86.14 | - | - | Download CIF |
| MACE | P-1 (2) | 6.883 | 12.787 | 13.461 | 72.28 | 88.41 | 88.50 | -800.785 eV | 2.56% | Download CIF |
| MACE-OFF | P-1 (2) | 6.770 | 12.451 | 12.816 | 75.89 | 80.74 | 87.15 | -86340.641 kJ/mol | 3.45% | Download CIF |
| UMA | P-1 (2) | 6.920 | 12.472 | 14.272 | 73.03 | 84.17 | 86.19 | -796.458 eV | 0.76% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.889 | 12.800 | 13.443 | 72.31 | 88.59 | 88.35 | -800.783 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.706 | 12.410 | 13.851 | 73.27 | 84.49 | 87.03 | -87203.810 kJ/mol | 1.96% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 6.986 | 12.435 | 14.301 | 73.05 | 83.58 | 85.49 | -796.415 eV | 0.69% | 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.