Honza-R

Computational chemist

Institute of Organic Chemistry and Biochemistry, Czech Academy of SciencesPrague, Czech Republic

Pinned Repositories

dftbplus
DFTB+ general package for performing fast atomistic simulations
Language:Fortran323 22 317163
dftbplus
DFTB+ general package for performing fast atomistic simulations
Language:Fortran00
mopac
Molecular Orbital PACkage
Language:Fortran00
mopac-ml
MOPAC wrapper providing the PM6-ML correction
Language:Python30
NCIAtlas
Computational chemistry benchmark data sets for non-covalent interactions
24 1 33
PL-REX
Data set of protein-ligand complexes with reliable experimental structures and affinities
23 1 04
mopac
Molecular Orbital PACkage
Language:Fortran113 5 8031
torchmd-net
Training neural network potentials
Language:Python312 11 10571

Honza-R's Repositories

Honza-R/NCIAtlas
Computational chemistry benchmark data sets for non-covalent interactions
24 1 33
Honza-R/PL-REX
Data set of protein-ligand complexes with reliable experimental structures and affinities
23 1 04
Honza-R/mopac-ml
MOPAC wrapper providing the PM6-ML correction
Language:Python30
Honza-R/dftbplus
DFTB+ general package for performing fast atomistic simulations
Language:Fortran00
Honza-R/mopac
Molecular Orbital PACkage
Language:Fortran00