52 Open source projects that are alternatives of or similar to thermo_pw

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

QE-GIPAW for Quantum-Espresso (official repository)

Collection of ONCVPSP pseudopotentials for density-functional theory calculations

Materials informatics framework for ab initio data repositories

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

Two-dimensional materials manufacturing system

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

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

Quantum Visualization Interacting Toolkit for Ab-initio Simulations

Domain specific library for electronic structure calculations

Python package to aid materials design

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

Plane wave density functional theory using Julia programming language

Python modules for electron–phonon models

High Performance Computing Strategies for Boundary Value Problems

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

QUICK: A GPU-enabled ab intio quantum chemistry software package

Codes for text-mined solid-state reactions dataset

An Ontology for the Materials Design Domain

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

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.

atomate2 is a library of computational materials science workflows

High-Performance configuration patterns and recipes.

Hartree Fock solver

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

Sparse Gaussian Process Potentials

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.

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

⚗️ 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

Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids. This is a mirror of https://gitlab.com/ales.genova/pbcpy