32 results found Sort:
- Filter by Primary Language:
- Python (14)
- Fortran (4)
- Jupyter Notebook (3)
- C (3)
- C++ (3)
- Julia (2)
- Rust (1)
- Shell (1)
- +
NWChem: Open Source High-Performance Computational Chemistry
Created
2017-11-19
31,174 commits to master branch, last one a day ago
Density-functional toolkit
Created
2019-04-16
1,279 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
399 commits to main branch, last one a day ago
DFTB+ general package for performing fast atomistic simulations
Created
2017-06-02
5,048 commits to main branch, last one 2 days ago
Deep neural networks for density functional theory Hamiltonian.
Created
2022-05-13
68 commits to main branch, last one about a month 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
22,353 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
4,936 commits to main branch, last one 2 days ago
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Created
2022-08-18
383 commits to main branch, last one 27 days ago
QUICK: A GPU-enabled ab intio quantum chemistry software package
Created
2019-02-25
3,597 commits to master branch, last one 27 days 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
8,835 commits to develop branch, last one 13 days ago
DFT-FE: Real-space DFT calculations using Finite Elements
Created
2018-07-04
5,930 commits to publicGithubDevelop branch, last one 16 days ago
FeOs - A Framework for Equations of State and Classical Density Functional Theory
Created
2021-11-05
181 commits to main branch, last one 22 days ago
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
Created
2017-08-15
115 commits to main branch, last one 2 days ago
Open-source library for analyzing the results produced by ABINIT
Created
2013-06-26
3,602 commits to develop branch, last one 5 days ago
Plane wave density functional theory using Julia programming language
Created
2018-02-22
2,011 commits to master 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 11 months ago
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Created
2021-03-31
2,436 commits to develop branch, last one a day 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 9 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
563 commits to master branch, last one a day 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 2 months ago
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Created
2023-05-15
167 commits to main branch, last one 15 days 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
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 9 months ago
In silico chemical library engine for high-accuracy chemical property prediction
Created
2018-07-26
918 commits to master branch, last one 6 months ago
Thermodynamic Phase Diagram Generator
Created
2018-07-23
350 commits to master branch, last one 2 years ago
Python tools for automating routine tasks encountered when running quantum chemistry computations.
dft
psi4
rrho
python
compchem
gaussian
catalysis
ir-spectra
thermochemistry
dft-calculations
quantum-chemistry
steric-parameters
sterimol-parameters
vibrational-entropies
orca-quantum-chemistry
computational-chemistry
density-functional-theory
quantum-chemistry-automation
quasi-harmonic-approximation
Created
2019-06-05
912 commits to master branch, last one a day ago
Exchange correlation functionals translated from libxc to jax
Created
2022-12-14
101 commits to main branch, last one 11 months ago