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) | 12.790 | 17.343 | 17.975 | 102.09 | 100.25 | 111.61 | - | - | Download CIF |
| MACE | P-1 (2) | 12.569 | 17.188 | 18.042 | 102.64 | 100.03 | 111.42 | -2338.424 eV | 0.59% | Download CIF |
| MACE-OFF | P-1 (2) | 12.688 | 17.260 | 17.843 | 102.22 | 100.25 | 111.54 | -265823.195 kJ/mol | 0.35% | Download CIF |
| UMA Best | P-1 (2) | 12.792 | 17.346 | 17.978 | 102.10 | 100.25 | 111.61 | -2329.144 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.319 | 15.927 | 17.973 | 108.60 | 100.12 | 90.00 | -2338.459 eV | 12.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.305 | 15.919 | 17.683 | 72.28 | 79.73 | 90.00 | -265823.079 kJ/mol | 16.75% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.351 | 16.096 | 17.831 | 107.56 | 100.26 | 90.00 | -1164.439 eV | 12.23% | 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.