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Search results for python density functional theory

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43 search results found

Deeph Pack ⭐ 161

Deep neural networks for density functional theory Hamiltonian.

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

Nabladft ⭐ 117

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

Open-source library for analyzing the results produced by ABINIT

FeOs - A Framework for Equations of State and Classical Density Functional Theory

Macrodensity ⭐ 75

Python package to analyse electron density & electrostatic potential grids

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)

In silico chemical library engine for high-accuracy chemical property prediction

Grad-DFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization

Exchange correlation functionals translated from libxc to jax

Pylada Light ⭐ 36

A physics computational framework for python and ipython

Aarontools.py ⭐ 33

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Dfttoolbox ⭐ 33

A toolbox for quickly build inputs and analyze results of DFT codes

Pythoncompphys ⭐ 31

Some python workbooks with various topics from Computational Physics

Surfinpy ⭐ 27

Thermodynamic Phase Diagram Generator

Dft_pib_code ⭐ 26

Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)

MultiResolution Chemistry

A software for automating materials science computations

Cube Toolz ⭐ 24

Python tool to manipulate Gaussian cube files

Autoforce ⭐ 23

Sparse Gaussian Process Potentials

Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format

An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.

Masci Tools ⭐ 17

Post-processing toolkit for electronic structure calculations

Extended DeepH (xDeepH) method for magnetic materials.

Pytopomat ⭐ 15

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.

Aiida Kkr ⭐ 13

AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.

Multiresolution Equivariant Graph Variational Autoencoder (MGVAE) https://arxiv.org/abs/2106.00967

Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.

Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.

Bicrystal ⭐ 11

BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.

Abitutorials ⭐ 10

Abinit tutorials based on AbiPy

Open source graphical interface to various DFT/Quantum chemistry codes

Matplotlib wrapper for WIEN2k post-processing

Multires Graph Transformer ⭐ 8

Multiresolution Graph Transformers and Wavelet Positional Encoding for Learning Long-Range and Hierarchical Structures

Profess Ad ⭐ 8

PyTorch-based auto-differentiable orbital-free density functional theory package

Pseudopotential Studio

A library for 1-dimensional density functional theory (DFT) calculations and analysis.

An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries

Openmx Hks ⭐ 5

A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files

Aiida Jutools ⭐ 5

Tools for simplifying daily work with the AiiDA workflow engine

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