ase computational-chemistry dispersion-correction pyscf qcschema quantum-chemistry

Engineering (40%)

ase c computational-chemistry cpp cuda deep-learning deepmd ipi jax lammps machine-learning-potential materials-science molecular-dynamics nodejs paddle potential-energy python pytorch rocm tensorflow

ab-initio ase development-environment dft hdf5 ide lammps molecular-dynamics pyiron python simulation vasp

ase computational-chemistry dispersion-correction fortran-package-manager pyscf qcschema quantum-chemistry

3d ase atomic atoms blender crystal molecule protein pymatgen python rendering ribbon-diagram

ase packmol rdkit

abinit ase gpaw lammps materials-science quantum-espresso siesta

ase atomistic materials-science pyiron