46 Open source projects that are alternatives of or similar to aiida-vasp

Materials informatics framework for ab initio data repositories

atomate2 is a library of computational materials science workflows

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.

Python framework for generating and validating pseudo potentials

⚗️ 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

RosettaDesign using PyRosetta

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

quick analysis of vasp calculation

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

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

Unfolding the band structure of a supercell obtained with VASP

Collection of ONCVPSP pseudopotentials for density-functional theory calculations

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.

Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure

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

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.

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