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) | 6.379 | 9.923 | 10.183 | 96.46 | 96.71 | 101.56 | - | - | Download CIF |
| MACE | P-1 (2) | 6.224 | 9.767 | 9.939 | 96.18 | 97.56 | 100.64 | -445.594 eV | 1.26% | Download CIF |
| MACE-OFF | P-1 (2) | 6.269 | 9.660 | 9.930 | 95.45 | 97.15 | 101.89 | -46967.055 kJ/mol | 1.31% | Download CIF |
| UMA Best | P-1 (2) | 6.383 | 9.927 | 10.188 | 96.44 | 96.72 | 101.55 | -443.674 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.248 | 9.779 | 9.978 | 96.43 | 98.24 | 100.71 | -445.401 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.227 | 9.754 | 9.936 | 96.17 | 97.40 | 103.00 | -46967.011 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.388 | 9.965 | 10.141 | 95.56 | 97.88 | 103.13 | -443.620 eV | 0.50% | 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.