98 Open source projects that are alternatives of or similar to pyGAPS

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

Electronic transport properties from first-principles calculations

Data pipelining service

Codes for text-mined solid-state reactions dataset

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

No description or website provided.

Applied Matematical Methods in Materials Engineering

Deep and Machine Learning for Microscopy

A plugin to AiiDA for running simulations with VASP

Grabs all of the audio files from all of the Blinkist books

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🧚 pxi (pixie) is a small, fast, and magical command-line data processor similar to jq, mlr, and awk.

System Engineering Memory Map

[READ-ONLY] PHP - ETL (Extract Transform Load) data processing library

Public release of data and code for materials synthesis generation

Tools, utility, parsers useful in daily material science work

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

atomate2 is a library of computational materials science workflows

Clojure Command-line Data Processor for JSON, YAML, EDN, XML and more

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

Materials informatics framework for ab initio data repositories

Composite laminates engineering simulations in Python.

Engine for ML/Data tracking, visualization, dashboards, and model UI for Polyaxon.

An interactive structure/property explorer for materials and molecules

Python package to aid materials design

High Performance Computing Strategies for Boundary Value Problems

Harmonious distributed data analysis in Rust.

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

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

🦾 Main repository for the Mech programming language. Start here!

A keyphrase extractor for Persian

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

An Ontology for the Materials Design Domain

GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems

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

Predict materials properties using only the composition information!

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

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

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

Tools for filtering and cleaning parallel and monolingual corpora for machine translation and other natural language processing tasks.

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

A lightweight data processing framework for Apache Spark

The CHiMaD Phase Field Community Website

Collection of ONCVPSP pseudopotentials for density-functional theory calculations

Olympus: a benchmarking framework for noisy optimization and experiment planning

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

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

Ontology-driven Linked Data processor and server for SPARQL backends. Apache License.

RHEOS - Open Source Rheology data analysis software

General purpose tools for high-throughput catalysis

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

Pipeline module for parallel real-time data processing for machine learning models development and production purposes.

Miller is like awk, sed, cut, join, and sort for name-indexed data such as CSV, TSV, and tabular JSON

Two-dimensional materials manufacturing system

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

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

PREVIEW - SQL databases in Bonobo, using sqlalchemy

End-to-end Automatic Speech Recognition for Madarian and English in Tensorflow

An Apache Pulsar client written in Elixir

Remote Sensing and GIS Software Library; python module tools for processing spatial data.