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The electronic structure package for quantum computers.
Created
2017-09-21
627 commits to master branch, last one 2 days ago
Density-functional toolkit
Created
2019-04-16
1,320 commits to master branch, last one 2 days 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
414 commits to main branch, last one 16 days ago
Directory of Fortran codes on GitHub, arranged by topic
Created
2021-06-13
2,847 commits to main branch, last one a day 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
28,030 commits to develop branch, last one 23 hours ago
Molecular Orbital PACkage
Created
2019-03-25
1,033 commits to main branch, last one 2 days ago
Plane wave density functional theory using Julia programming language
Created
2018-02-22
2,073 commits to master branch, last one 24 days 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
567 commits to master branch, last one about a month ago
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Created
2021-03-31
2,581 commits to develop branch, last one 15 hours 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 8 months ago
Simulation Package for Ab-initio Real-space Calculations
Created
2020-05-20
587 commits to master branch, last one 2 months ago
Simulation of quantum systems on a lattice
Created
2020-04-02
1,521 commits to master branch, last one 7 days 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
317 commits to master branch, last one 19 days ago
This repository has no description...
Created
2017-08-24
2,080 commits to master branch, last one 3 months 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
248 commits to main branch, last one about a month ago
Quantum Monte Carlo package, TurboRVB
Created
2023-02-03
154 commits to devel branch, last one 4 days ago
MESS: Modern Electronic Structure Simulations
Created
2024-09-23
77 commits to main branch, last one 4 months ago