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) | 6.686 | 6.899 | 10.268 | 76.71 | 79.02 | 75.87 | - | - | Download CIF |
| MACE | P-1 (2) | 6.711 | 6.865 | 9.935 | 78.08 | 79.57 | 75.63 | -286.099 eV | 0.89% | Download CIF |
| MACE-OFF | P-1 (2) | 6.746 | 6.792 | 10.079 | 76.00 | 75.45 | 79.54 | -41957.418 kJ/mol | 1.45% | Download CIF |
| UMA Best | P-1 (2) | 6.687 | 6.918 | 10.281 | 76.64 | 79.00 | 75.84 | -284.905 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.779 | 6.872 | 10.429 | 71.87 | 73.01 | 71.72 | -285.752 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.336 | 7.382 | 9.946 | 78.33 | 74.22 | 86.97 | -41957.450 kJ/mol | 4.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.735 | 7.163 | 10.673 | 74.84 | 75.26 | 79.41 | -284.635 eV | 2.27% | 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.