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NWChem: Open Source High-Performance Computational Chemistry
Created
2017-11-19
31,065 commits to master branch, last one 23 days ago
Density-functional toolkit
Created
2019-04-16
1,266 commits to master branch, last one 12 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
DFTB+ general package for performing fast atomistic simulations
Created
2017-06-02
5,036 commits to main branch, last one a day ago
Deep neural networks for density functional theory Hamiltonian.
Created
2022-05-13
66 commits to main branch, last one 4 months ago
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embar...
Created
2017-03-13
20,961 commits to master branch, last one 17 days ago
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Created
2015-06-30
4,865 commits to main branch, last one 3 days ago
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Created
2022-08-18
379 commits to main branch, last one 12 days ago
QUICK: A GPU-enabled ab intio quantum chemistry software package
Created
2019-02-25
3,574 commits to master branch, last one 5 months ago
p4vasp, the VASP Visualization Tool
Created
2017-11-05
13 commits to master branch, last one 6 years ago
Domain specific library for electronic structure calculations
Created
2015-10-16
8,828 commits to develop branch, last one 19 days ago
DFT-FE: Real-space DFT calculations using Finite Elements
Created
2018-07-04
5,869 commits to publicGithubDevelop branch, last one 6 days ago
FeOs - A Framework for Equations of State and Classical Density Functional Theory
Created
2021-11-05
176 commits to main branch, last one 3 months ago
Open-source library for analyzing the results produced by ABINIT
Created
2013-06-26
3,582 commits to develop branch, last one 13 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
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
Created
2017-08-15
97 commits to main branch, last one 2 months ago
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
Created
2020-01-08
1,181 commits to master branch, last one 2 years ago
Python package to analyse electron density & electrostatic potential grids
Created
2013-07-17
585 commits to master branch, last one 9 months 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
GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
Created
2023-05-15
419 commits to main branch, last one 7 months ago
A library of ultrasoft and PAW pseudopotentials
Created
2017-02-14
141 commits to master branch, last one 2 years ago
Simulation Package for Ab-initio Real-space Calculations
Created
2020-05-20
527 commits to master branch, last one 9 days ago
Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
Created
2017-11-22
54 commits to master branch, last one about a month ago
Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
Created
2018-11-27
205 commits to master branch, last one 7 months ago
In silico chemical library engine for high-accuracy chemical property prediction
Created
2018-07-26
918 commits to master branch, last one 5 months ago
Some python workbooks with various topics from Computational Physics
Created
2020-03-20
62 commits to master branch, last one about a year ago
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Created
2023-05-15
153 commits to main branch, last one 2 months ago
Thermodynamic Phase Diagram Generator
Created
2018-07-23
350 commits to master branch, last one 2 years ago
Exchange correlation functionals translated from libxc to jax
Created
2022-12-14
101 commits to main branch, last one 9 months ago
A lightweight ab initio molecular dynamics simulation program
Created
2022-04-09
152 commits to main branch, last one 5 months ago