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) | 8.363 | 8.905 | 11.512 | 75.23 | 84.54 | 75.05 | - | - | Download CIF |
| MACE | P-1 (2) | 8.250 | 8.856 | 11.420 | 75.39 | 84.76 | 75.68 | -542.637 eV | 0.54% | Download CIF |
| MACE-OFF | P-1 (2) | 8.282 | 8.791 | 11.380 | 74.36 | 83.37 | 74.93 | -58195.604 kJ/mol | 0.77% | Download CIF |
| UMA Best | P-1 (2) | 8.356 | 8.892 | 11.498 | 75.26 | 84.55 | 75.01 | -539.667 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.258 | 9.451 | 11.049 | 66.05 | 83.87 | 83.04 | -542.549 eV | 3.56% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.171 | 9.806 | 10.718 | 116.73 | 98.19 | 92.35 | -58195.368 kJ/mol | 9.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.285 | 10.068 | 10.725 | 115.50 | 99.30 | 94.13 | -539.466 eV | 10.33% | 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.