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) | 7.753 | 8.085 | 10.766 | 84.88 | 70.27 | 75.49 | - | - | Download CIF |
| MACE | P-1 (2) | 7.561 | 7.804 | 10.383 | 85.38 | 70.60 | 76.47 | -396.984 eV | 1.75% | Download CIF |
| MACE-OFF | P-1 (2) | 7.758 | 7.967 | 10.562 | 85.28 | 69.47 | 75.83 | -57582.653 kJ/mol | 0.71% | Download CIF |
| UMA Best | P-1 (2) | 7.718 | 8.014 | 10.748 | 84.80 | 70.42 | 75.52 | -395.591 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.564 | 7.886 | 10.270 | 85.98 | 70.72 | 76.02 | -396.935 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.763 | 7.954 | 10.506 | 85.30 | 69.71 | 75.38 | -57582.640 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.690 | 8.183 | 10.565 | 83.78 | 70.96 | 73.76 | -395.550 eV | 0.98% | 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.