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) | 6.872 | 9.233 | 11.729 | 103.17 | 105.79 | 103.38 | - | - | Download CIF |
| MACE | P-1 (2) | 6.826 | 8.798 | 11.681 | 101.37 | 106.31 | 101.95 | -443.428 eV | 1.31% | Download CIF |
| MACE-OFF | P-1 (2) | 6.786 | 9.051 | 11.488 | 101.30 | 106.50 | 103.36 | -55031.338 kJ/mol | 1.12% | Download CIF |
| UMA | P-1 (2) | 6.917 | 9.230 | 11.759 | 102.70 | 106.03 | 103.40 | -441.423 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.747 | 8.683 | 11.853 | 102.88 | 105.46 | 97.42 | -443.419 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.807 | 9.001 | 11.406 | 101.39 | 106.72 | 102.01 | -55031.337 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 6.927 | 9.222 | 11.741 | 102.79 | 105.91 | 103.39 | -441.412 eV | 0.22% | 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.