diff --git a/src/molify/compress.py b/src/molify/compress.py index 8de448c..20b1316 100644 --- a/src/molify/compress.py +++ b/src/molify/compress.py @@ -18,7 +18,7 @@ def compress( atoms : ase.Atoms The Atoms object to compress. density : float - The target density in g/cm^3. + The target density in kg/m^3. freeze_molecules : bool If True, freeze the internal degrees of freedom of the molecules during compression, to prevent bond compression.