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The electronic structure package for quantum computers.
Created
2017-09-21
573 commits to master branch, last one 25 days ago
Density-functional toolkit
Created
2019-04-16
1,266 commits to master branch, last one 11 hours ago
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
ai4science
awesome-list
best-of-list
drug-discovery
condensed-matter
surrogate-models
quantum-chemistry
molecular-dynamics
materials-discovery
electronic-structure
scientific-computing
materials-informatics
interatomic-potentials
computational-chemistry
density-functional-theory
atomistic-machine-learning
scientific-machine-learning
computational-materials-science
Created
2023-06-09
377 commits to main branch, last one 11 days ago
Directory of Fortran codes on GitHub, arranged by topic
Created
2021-06-13
2,491 commits to main branch, last one 8 days ago
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 p...
Created
2017-01-11
27,669 commits to develop branch, last one a day ago
Molecular Orbital PACkage
Created
2019-03-25
873 commits to main branch, last one 18 days ago
Plane wave density functional theory using Julia programming language
Created
2018-02-22
2,011 commits to master branch, last one 13 days ago
OpenFermion plugin to interface with the electronic structure package PySCF.
Created
2017-09-21
51 commits to master branch, last one 3 years ago
OpenFermion plugin to interface with the electronic structure package Psi4.
Created
2017-09-21
41 commits to master branch, last one 2 years ago
Python library to compute properties of quantum tight binding models, including topological, electronic and magnetic properties and including the effect of many-body interactions.
Created
2021-07-28
558 commits to master branch, last one 3 days ago
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Created
2021-03-31
2,307 commits to develop branch, last one 2 months ago
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
Created
2017-02-10
195 commits to master branch, last one 3 months ago
Simulation Package for Ab-initio Real-space Calculations
Created
2020-05-20
527 commits to master branch, last one 9 days ago
Simulation of quantum systems on a lattice
Created
2020-04-02
1,409 commits to master branch, last one a day ago
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
Created
2015-09-14
363 commits to master branch, last one 3 years ago
Julia package to compute trap-assisted electron and hole capture in semiconductors
Created
2018-04-23
311 commits to master branch, last one 22 days ago
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
Created
2020-04-12
91 commits to master branch, last one about a year ago
Band structure unfolding made easy!
Created
2022-02-20
235 commits to main branch, last one about a month ago
Quantum Monte Carlo package, TurboRVB
Created
2023-02-03
150 commits to devel branch, last one 3 months ago