55 Open source projects that are alternatives of or similar to DMFTwDFT

atomate2 is a library of computational materials science workflows

A Python 3 package to efficiently compute non-Markovian open quantum systems.

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

Tools, utility, parsers useful in daily material science work

Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59

Applied Matematical Methods in Materials Engineering

Javascript port of Ooura FFT implementation

3D model exchange format with physical material properties for virtual development, test and validation of automated driving.

Taking an audio signal (wav) and converting it into a spectrogram. Written in Go programming language.

Simulates pruned DFT spread FBMC and compares the performance to OFDM, SC-FDMA and conventional FBMC. The included classes (QAM, DoublySelectiveChannel, OFDM, FBMC) can be reused in other projects.

Python framework for generating and validating pseudo potentials

a python package for computing magnetic interaction parameters

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.

First implementation of the audio synchronization feature for Vidify, now obsolete

Fast Fourier transform in MicroPython's inline ARM assembler.

C++ based DFT program for educational purposes

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives

Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Electronic transport properties from first-principles calculations

The CHiMaD Phase Field Community Website

Phase field model for precipitate aging in ternary analogues to Ni-based superalloys

Olympus: a benchmarking framework for noisy optimization and experiment planning

A plugin to AiiDA for running simulations with VASP

Repository for spectral neighbor analysis potential (SNAP) model development.

Composite laminates engineering simulations in Python.

RHEOS - Open Source Rheology data analysis software

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

⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.

An interactive structure/property explorer for materials and molecules

A framework for processing adsorption data and isotherm fitting

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

General purpose tools for high-throughput catalysis

Public release of data and code for materials synthesis generation

UF3: a python library for generating ultra-fast interatomic potentials

Deep and Machine Learning for Microscopy

Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.

Two-dimensional materials manufacturing system

A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.

A high-performance framework for solving phonon and electron Boltzmann equations

Predict materials properties using only the composition information!

A Python package to work with material microstructures and 3d data sets

Collection of ONCVPSP pseudopotentials for density-functional theory calculations

Materials informatics framework for ab initio data repositories

Python package to aid materials design

Deep learning for crystal-structure recognition and analysis of atomic structures

High Performance Computing Strategies for Boundary Value Problems

NequIP is a code for building E(3)-equivariant interatomic potentials

Codes for text-mined solid-state reactions dataset

An Ontology for the Materials Design Domain

DMFT software for CORrelated Electrons

Numerical Effective Field Theory for Quantum Materials

A package to simplify working with symmetry-adapted quantum many-body bases. Provides a good foundation for writing custom exact diagonalization and variational Monte Carlo software

Calculate many-body states of an impurity Anderson model and spectra (e.g. XPS, XAS, RIXS, NIXS)

physics meets neural networks