MaRDA's Awesome List

Community curated Awesome List for Materials Data from your friends at MaRDA!

Contents

• Software and products

Software and products

• AFLOW - High-Throughput ab-initio Computing (C++).
• AiiDA - Automated Infrastructure and Database for Ab-initio design (Python).
• ASE - Atomic Simulation Environment (Python).
• ASR - Atomic Simulation Recipes, based on ASE (Python).
• atomate - Materials science workflows based on FireWorks, developed at LBNL (Python).
• aviary - Predict materials properties using compositions and Wyckoff representations (Python).
• cctbx - Computational Crystallography Toolbox (C++).
• CDVAE - Python Crystal Diffusion Variational AutoEncoder (CDVAE) generates novel stable materials via inverse design.
• CrabNet - Predict materials properties using only the composition information. (Python).
• Crystal Toolkit - A framework for building web apps for materials science powering the new Materials Project website.
• Custodian - Simple, robust and flexible just-in-time (JIT) job management framework (Python).
• datamol - Molecular Manipulation Made Easy. A light wrapper build on top of RDKit (Python).
• ElMD - Quantify the chemical similarity between two compositions using the Element Movers Distance.
• FireWorks - Workflow engine developed at LBNL (Python).
• Granta MI - Proprietary enterprise infrastructure for the materials data.
• httk - High-throughput toolkit (Python).
• ICMD - A digital materials design platform in the cloud from QuesTek Innovations LLC (proprietary).
• matador - A library for aggregation and analysis of high-throughput DFT (Python).
• matbench - Matbench: Benchmarks for materials science property prediction (Python).
• matbench-genmetrics - Generative materials benchmarking metrics, inspired by guacamol and CDVAE (Python).
• matminer - A library for data mining in materials science (Python).
• MatSciBERT - A Materials Domain Language Model for Text Mining and Information Extraction (Python).
• mat_discover - Find high-performance candidates in chemical spaces, composition-only (Python).
• MedeA - Proprietary computational Tcl environment by Materials Design, Inc.
• MODNet - Select optimal descriptions and build models for predicting materials properties (Python).
• mp-time-split - Use time-based cross-validation splits from Materials Project for generative modeling benchmarking (Python).
• NOMAD Oasis - A web-based software to manage and share materials data (Python/javascript).
• optimade-python-tools - Tools for OPTIMADE APIs in Python.
• pymatflow - Toolbox for (high-throughput) DFT modeling of materials (Python).
• Pymatgen - A robust, open-source Python library for materials analysis.
• Pymatviz - A toolkit for visualizations in materials informatics.
• pymks - Materials Knowledge System (Python).
• QMForge - Python framework and GUI for analyzing results of quantum chemistry codes.
• QMflows - Python library for input generation and task handling in computational chemistry.
• RDKit - A collection of cheminformatics and machine-learning software written in C++ and Python.
• SEAMM - Simulation Environment for Atomistic and Molecular Modeling (Python).
• SLAMD - An open source web app for data driven acceleration of cement and concrete development through digital lab twin and AI optimization (Python/javascript).
• tilde - Python framework for ab initio data repositories.
• xtal2png - Python package for invertibly representing crystal structures as PNG images for screening state-of-the-art image-processing generative models.