58 Open source projects that are alternatives of or similar to atomate2

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages

A plugin to AiiDA for running simulations with VASP

Materials informatics framework for ab initio data repositories

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

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Javascript port of Ooura FFT implementation

quick analysis of vasp calculation

Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code

Unfolding the band structure of a supercell obtained with VASP

An useful tool to submit your VASP job on HPC, manage your jobs and extract eneries...自动化VASP任务提交、计算结果提取，任务文件管理的工具

Fermi surface generation, analysis and visualisation.

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

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Olympus: a benchmarking framework for noisy optimization and experiment planning

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

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

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

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

An Intuitive, Lightweight, High Performance Full Stack Java Web Framework.

A reactive driver for Aeron transport (https://github.com/real-logic/aeron)

A low-latency LRU approximation cache in C++ using CLOCK second-chance algorithm. Multi level cache too. Up to 2.5 billion lookups per second.

Extremely Fast End-to-End Deep Multi-Agent Reinforcement Learning Framework on a GPU (JMLR 2022)