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 | P1 (1) | 12.953 | 12.957 | 22.253 | 98.95 | 92.40 | 114.36 | - | - | Download CIF |
| MACE | P1 (1) | 12.693 | 12.867 | 21.868 | 91.46 | 99.40 | 113.80 | -2245.343 eV | 2.13% | Download CIF |
| MACE-OFF | P1 (1) | 12.764 | 12.768 | 21.805 | 98.88 | 91.91 | 114.58 | -240983.743 kJ/mol | 0.89% | Download CIF |
| UMA Best | P1 (1) | 12.955 | 12.960 | 22.258 | 98.95 | 92.39 | 114.36 | -2238.754 eV | 0.01% | Download CIF |
| GAFF+MACE | P1 (1) | 12.539 | 12.729 | 22.109 | 91.51 | 99.70 | 114.08 | -2245.752 eV | 2.33% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 12.724 | 12.785 | 21.897 | 100.37 | 90.24 | 115.04 | -240983.641 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P1 (1) | 12.989 | 12.997 | 22.374 | 100.57 | 90.53 | 115.24 | -2238.586 eV | 0.59% | 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.