Search Results for "density functional theory"
Sort By:
Showing 49 open source projects for "density functional theory"
View related business solutions-
Build Agents and Models on One PlatformGemini Enterprise Agent Platform is Google Cloud's comprehensive platform for developers to build, scale, govern, and optimize agents and models. Choose from Google's most advanced models and third-party models like Anthropic's Claude Model Family.
-
Paessler: Easy to Use With Enterprise Power. Free TrialYou shouldn't have to choose between a monitoring tool that's easy to use and one that's powerful enough for a complex environment. PRTG's low-code interface lets any admin build dashboards, set alerts and monitor devices without scripting, while custom sensors and full API access are there when your team needs deeper control. One platform, no compromise. Download a free 30-day trial now.
-
1
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. -
2
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. -
3
-
4
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. ... -
Host LLMs in Production With On-Demand GPUsDeploy your model, get an endpoint, pay only for compute time. No GPU provisioning or infrastructure management required.
-
5
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. ... -
6
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. -
7
MO Analyzer is a matlab-based toolbox tailored for ADF and ORCA users to explore density functional theory (DFT) output files from these packages.
-
8
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. -
9
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.
-
Patching and Endpoint Management for Under $1/EndpointSplashtop AEM gives IT teams automated patching, monitoring, and unattended remote access for Windows and macOS. No long setup, no paying extra for key features.
-
10
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. -
11
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... -
12
QuMuLuS++
A quantum chemical code based on wave functions and pseudopotentials.
QuMuLuS++ is an open source quantum chemistry program for calculating molecular properties with quantum chemical methods. It is intended for researchers, developers, and students who need access to the source code and want to study, extend, or apply electronic structure models. The current source can be obtained with Mercurial: hg clone http://hg.code.sf.net/p/qumulus/code qumulus-code For a first installation, follow the instructions in the INSTALL file included in the source... -
13
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... -
14
9jaCoder Code Editor (9CE)
Write Python code in Hausa, Yoruba, Igbo, Fulfulde, French, or English
...Built by Artmanntech Solutions under Project ISLI, the Indigenous Software Literacy Initiative, 9CE is grounded in academic research presented at the National Engineering Conference, Abuja 2022, and aligned with Vygotsky’s Social Development Theory and Cummins' Linguistic Interdependence Theory. 9CE equally supports RAD. -
15
Abscom
A C11 library of reusable data structures and platform utilities.
...On top of that it ships a Python-inspired dynamic runtime that brings var values, lists, dictionaries, sets, JSON, random utilities, and a light object system to plain C, plus a scientific layer with matrices, statistics, general math (scalar utilities, number theory, geometry, complex numbers), CSV, path helpers, and basic threading. A data science layer adds NumPy-style reshaping and generators, Pandas-style numeric CSV, functional utils, and SciKit-Learn-style preprocessing (one-hot encoding, train/test split). An AI/ML layer adds activations, softmax, MSE loss, and numerical gradients for neural-network forward passes. ... -
16
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. ... -
17
NKTg AI NKTg AI Logo Language Decoding System Measure semantic structure. Extract Core Content. Support better decisions. Overview NKTg AI is a deterministic Language Decoding System that measures the semantic structure of text to identify its Core Content. Unlike traditional AI summarization systems, NKTg AI does not generate new information or rewrite documents. Instead, it analyzes the internal semantic structure of a text and extracts the sentence that carries the highest...
-
18
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 -
19
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. -
20
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. -
21
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. -
22
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. -
23
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
-
24
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. -
25
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
