Search Results for "density functional theory"
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Showing 47 open source projects for "density functional theory"
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DFTK.jl
Density-functional toolkit
The density-functional toolkit, DFTK for short, is a collection of Julia routines for experimentation with plane-wave density-functional theory (DFT). The unique feature of this code is its emphasis on simplicity and flexibility with the goal of facilitating algorithmic and numerical developments as well as interdisciplinary collaboration in solid-state research. -
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MO Analyzer is a matlab-based toolbox tailored for ADF and ORCA users to explore density functional theory (DFT) output files from these packages.
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DynamicHMC
Implementation of robust dynamic Hamiltonian Monte Carlo methods
...In contrast to frameworks that utilize a directed acyclic graph to build a posterior for a Bayesian model from small components, this package requires that you code a log-density function of the posterior in Julia. Derivatives can be provided manually, or using automatic differentiation. Consequently, this package requires that the user is comfortable with the basics of the theory of Bayesian inference, to the extent of coding a (log) posterior density in Julia. This approach allows the use of standard tools like profiling and benchmarking to optimize its performance. -
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Materials Discovery: GNoME
AI discovers 520000 stable inorganic crystal structures for research
Materials Discovery (GNoME) is a large-scale research initiative by Google DeepMind focused on applying graph neural networks to accelerate the discovery of stable inorganic crystal materials. The project centers on Graph Networks for Materials Exploration (GNoME), a message-passing neural network architecture trained on density functional theory (DFT) data to predict material stability and energy formation. Using GNoME, DeepMind identified 381,000 new stable materials, later expanding the dataset to include over 520,000 materials within 1 meV/atom of the convex hull as of August 2024. The repository provides datasets, model definitions, and interactive Colabs for exploring these materials, computing decomposition energies, and visualizing chemical families. ... -
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Agda
Agda is a dependently typed programming language
Agda is a dependently typed, total functional programming language and interactive theorem prover based on Martin-Löf’s type theory. It allows expressing programs and proofs in the same language, using the Curry–Howard correspondence. It features interactive development via Emacs, Atom, or VS Code. Agda is a dependently typed functional programming language. It has inductive families, i.e., data types which depend on values, such as the type of vectors of a given length. ... -
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Scalaz
Principled Functional Programming in Scala
...Scalaz also contributes optics, equality/ordering abstractions, and lawful instances with property-based tests to ensure algebraic laws hold. While the Scala ecosystem now includes sibling projects, Scalaz remains a deep toolbox for principled FP in Scala and a reference point for category-theory-inspired design on the JVM. -
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koka
Koka language compiler and interpreter
Koka is a strongly typed functional-style language with effect types and handlers. The core of Koka consists of a small set of well-studied language features, like first-class functions, a polymorphic type- and effect system, algebraic data types, and effect handlers. Each of these is composable and avoid the addition of “special” extensions by being as general as possible. -
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An all-electron full-potential linearised augmented-planewave (FP-LAPW) code. Designed to be as developer friendly as possible so that new developments in the field of density functional theory (DFT) can be added quickly and reliably.
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Primer CSS
The CSS design system that powers GitHub
...This systematic approach helps ensure our styles are consistent and interoperable with each other. The base-8 spacing scale is highly composable and works with the density of GitHub’s content. Margin and padding spacers bring consistency to vertical and horizontal rhythm. -
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QuMuLuS++
A quantum chemical code based on wave functions and pseudopotentials.
What is QuMuLuS++? QuMuLuS++ is an open source quantum chemical program, i. e., a program for the computation of molecular properties with quantum chemical models. How do I obtain a copy of the code? hg clone http://hg.code.sf.net/p/qumulus/code qumulus-code How do I install the code? Installing the code for the first time, follow the description given in the INSTALL file in the source directory. How do I update the code? The code is updated regularly. For how to update... -
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Measurements.jl
Error propagation calculator and library for physical measurements
Error propagation calculator and library for physical measurements. It supports real and complex numbers with uncertainty, arbitrary precision calculations, operations with arrays, and numerical integration. Physical measures are typically reported with an error, a quantification of the uncertainty of the accuracy of the measurement. Whenever you perform mathematical operations involving these quantities you have also to propagate the uncertainty, so that the resulting number will also have... -
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PH-NODE
Code for finding phonon nodes using first-principle approach.
PH-NODE is a Python 3 based code designed for finding topological phonon nodes (branch-degenerate points) in a material using first-principle approach. It is a density-functional perturbation theory and finite displacement supercell based software package for efficiently computing phonon nodes present in real material. The present version of the code is interfaced with the WIEN2k, Elk, and ABINIT packages. Please cite the paper mentioned below while using the PH-NODE code for your research. ... -
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relax
Molecular dynamics by NMR data analysis
The software package 'relax' is designed for the study of molecular dynamics through the analysis of experimental NMR data. Organic molecules, proteins, RNA, DNA, sugars, and other biomolecules are all supported. It supports exponential curve fitting for the calculation of the R1 and R2 relaxation rates, calculation of the NOE, reduced spectral density mapping, the Lipari and Szabo model-free analysis, study of domain motions via the N-state model and frame order dynamics theories using... -
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QUCAS-Quantum-Cosmology-Integration
NOTICE OF CONSOLIDATION & PARTNERSHIP PENDING As of April 2026, the 20
NOTICE OF CONSOLIDATION & PARTNERSHIP PENDING As of April 2026, the 20 pipelines of the QCAUS/PDPBioGen suites are undergoing consolidation for high-scale institutional research. Core 'Ford 2026' algorithms remain the proprietary IP of the Ford Peace and Justice Foundation. Academic users at partner institutions are currently performing validation; all other commercial inquiries must contact the author License: Dual 🔬 Overview A complete computational framework for cosmological... -
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DeepH-pack
Deep neural networks for density functional theory Hamiltonian
DeepH-pack is the official implementation of the DeepH (Deep Hamiltonian) method described in the paper Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation and in the Research Briefing. DeepH-pack supports DFT results made by ABACUS, OpenMX, FHI-aims or SIESTA and will support HONPAS. -
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NKTgLaw
Core library & API for the NKTg Law (Nguyen Khanh Tung). Includes core
Core library & API for the NKTg Law (Nguyen Khanh Tung). Includes core implementation, REST/gRPC API, and 150+ client wrappers -
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RootGraph
Graphic interface with algorithms to compute line and root graphs
Simple and intuitive graphic interface for graph theory with algorithms to compute line and root graphs of a given graph. - Double click to add a new node. - Left click a node and drag to change the position of the node. - Select a node with left click and add an edge with the next node you select. - Right click a node to delete it. Made in C++ using the wxWidgets library. -
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JDFTx
Joint Density Functional Theory
JDFTx is a plane-wave density functional theory code designed for electronic structure theory development. One prominent unique capability is the treatment of solvated electronic systems using joint density functional theory. Please see http://jdftx.org for download and compile instructions, tutorials, documentation and citation information. -
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SMASH
Massively parallel software for quantum chemistry calculations
Scalable Molecular Analysis Solver for High-performance computing systems (SMASH) is massively parallel software for quantum chemistry calculations and released under the Apache 2.0 open source license. It is currently capable of energy, analytical gradient, and geometry optimization calculations of Hartree-Fock theory and Density Functional Theory (DFT), and energy calculations of Second-order Moller-Plesset (MP2) perturbation theory. DFT calculations can be performed on 100,000 CPU cores with high parallel efficiency. -
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PROJECT DEVELOPEMENT IS MOVING TO GITHUB! New website: https://anharmonic.github.io/ Please get the latest version of the code from github repository: https://github.com/paulatz/d3q
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RMGDFT
Real Space Multigrid based electronic structure code.
...News: V2.2 with performance enhancements, bug fixes and new features released on 06/26/2017. Sources are available with binaries to follow soon. News: V2.1 with many improvements released on 07/15/2016. Sources and binaries are available. RMG is a density functional theory (DFT) based electronic structure code that uses real space grids to represent wavefunctions, charge densities and ionic potentials. Designed for scaleability it has been run successfully on systems with thousands of nodes and hundreds of thousands of CPU cores. It is currently under active development and contributions are gladly accepted. -
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WaveletStat
Wavelet analysis of 1D and 2D statistical distributions
...See also theory papers: Baluev 2018, Astron. & Comput. 23, 151-165 Baluev, Rodionov, Shaidulin, 2019, preprint http://arxiv.org/abs/1903.10167 -
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Fuzzy Ecospace Modelling
FEM allows users to create fuzzy functional groups for use in ecology.
Fuzzy Ecospace Modelling (FEM) is an R-based program for quantifying and comparing functional disparity, using a fuzzy set theory-based machine learning approach. FEM clusters n-dimensional matrices of functional traits (ecospace matrices – here called the Training Matrix) into functional groups and converts them into fuzzy functional groups using fuzzy discriminant analysis (Lin and Chen 2004 – see main text for more information). -
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CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.
