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) | 9.373 | 9.802 | 10.391 | 71.79 | 70.18 | 72.29 | - | - | Download CIF |
| MACE | P-1 (2) | 8.909 | 9.594 | 10.210 | 72.99 | 71.76 | 73.72 | -582.023 eV | 1.86% | Download CIF |
| MACE-OFF | P-1 (2) | 9.215 | 9.496 | 10.103 | 70.35 | 70.20 | 70.21 | -61364.086 kJ/mol | 1.59% | Download CIF |
| UMA Best | P-1 (2) | 9.320 | 9.754 | 10.349 | 71.76 | 70.28 | 72.41 | -578.952 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.815 | 9.568 | 10.213 | 73.11 | 72.66 | 74.71 | -582.013 eV | 2.25% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.242 | 9.586 | 10.150 | 69.89 | 69.55 | 68.16 | -61364.083 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.397 | 9.747 | 10.430 | 70.14 | 68.76 | 69.12 | -578.928 eV | 0.78% | 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.