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) | 9.760 | 10.903 | 12.439 | 81.46 | 80.81 | 65.42 | - | - | Download CIF |
| MACE | P-1 (2) | 9.603 | 10.896 | 12.053 | 82.19 | 80.92 | 65.71 | -817.294 eV | 0.90% | Download CIF |
| MACE-OFF | P-1 (2) | 9.285 | 10.633 | 12.222 | 81.20 | 81.93 | 65.39 | -81442.432 kJ/mol | 1.64% | Download CIF |
| UMA Best | P-1 (2) | 9.699 | 10.846 | 12.384 | 81.45 | 80.85 | 65.39 | -814.074 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.478 | 10.922 | 12.023 | 81.90 | 80.07 | 66.52 | -817.290 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.183 | 10.743 | 12.287 | 81.35 | 81.08 | 65.49 | -81442.415 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.517 | 10.884 | 12.404 | 81.62 | 80.34 | 65.50 | -814.044 eV | 0.56% | 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.