zoowe

tpot

VASPsol

Solvation model for the plane wave DFT code VASP http://vaspsol.mse.ufl.edu/

dlePy

dlePy

kmos

kMC on steroids: A vigorous attempt to make lattice kinetic Monte Carlo modelling easier

catmap

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

n2p2

n2p2 - A Neural Network Potential Package

PROPhet

PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches

qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids.

qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support

zoowe/tpot

zoowe/VASPsol

Solvation model for the plane wave DFT code VASP http://vaspsol.mse.ufl.edu/

zoowe/catmap

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

zoowe/dlePy

dlePy

zoowe/n2p2

n2p2 - A Neural Network Potential Package

zoowe/PROPhet

PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches

zoowe/kmos

kMC on steroids: A vigorous attempt to make lattice kinetic Monte Carlo modelling easier

zoowe/qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids.