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) | 7.968 | 11.001 | 15.400 | 74.40 | 85.77 | 84.39 | - | - | Download CIF |
| MACE | P-1 (2) | 7.557 | 10.619 | 14.931 | 71.93 | 84.36 | 83.34 | -876.143 eV | 2.40% | Download CIF |
| MACE-OFF | P-1 (2) | 7.703 | 10.703 | 15.151 | 73.73 | 86.38 | 84.50 | -92796.877 kJ/mol | 1.40% | Download CIF |
| UMA Best | P-1 (2) | 7.885 | 10.911 | 15.321 | 73.94 | 85.55 | 84.33 | -872.868 eV | 0.46% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.910 | 10.779 | 14.540 | 110.39 | 97.12 | 94.50 | -875.967 eV | 6.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.887 | 10.716 | 14.950 | 73.60 | 81.35 | 87.22 | -92796.828 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.063 | 10.924 | 15.069 | 73.41 | 81.91 | 87.24 | -872.737 eV | 1.39% | 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.