External links
AFLOW
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Automatic Flow for Materials Discoverty & Materials Database of 3,530,330 material compounds with over 734,308,640 calculated properties at Duke University
Materials Project
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The computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials at Lawrence Berkeley National Laboratory
Materials Cloud
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The sharing and dissemination of resources in computational materials science and empower data-based discovery compliant with FAIR principles, which is powered by AiiDA .
OQMD
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A large database of DFT calculated thermodynamic and structural properties of 1,226,781 materials, created at Northwestern University
CMS-C2DB
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The computationally structural, thermodynamic, elastic, electronic, magnetic, and optical properties of ~4000 two-dimensional materials at Technical University of Denmark
Materials Atlas
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Materials informatics web app platform for materials discovery and survey of state-of-the-art at USC Machine Learning and Evolution Laboratory
Crystal.AI
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Prediction models of formation energy,bandgap, elastic constants, perovskite/garnet stability, and X-ray absorption spectroscopy at UCSD
Matlearn
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Predict Formation energy and create composition diagrams using machine learning to guide your synthetic chemistry at University of Houston
Matminer
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Matminer is a Python library for data mining the properties of materials, while Automatminer fits the automatic machine learning pipeline using matminer descriptors.
JAMIP
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JAMIP (Jilin Artificial-intelligence aided Materials-design Integrated Package) is an open-source integrated infrastructure designed purposely for computational materials informatics.
MAST-ML
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The Materials Simulation Toolkit for Machine Learning (MAST-ML): An automated open source toolkit to accelerate data- driven materials research
AlphaMat
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AlphaMat supports the whole life cycle of materials modeling from data analysis, feature engineering, model establishment and evaluation, to result analysis.
ChemML
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ChemML is a machine learning and informatics program suite for the analysis, mining, and modeling of chemical and materials data. or via https://github.com/hachmannlab/chemml?tab=readme-ov-file
Pymatgen
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Pymatgen (Python Materials Genomics) is a robust, open-source Python library for materials analysis, including support for VASP, ABINIT, CIF, Gaussian, XYZ, and many other file formats.
ASE
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The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations.
Xtalopt
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XtalOpt is a free and truly open source evolutionary algorithm designed for a priori crystal structure prediction at University at Buffalo.
VASP
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The Vienna Ab initio Simulation Package: atomic scale materials modelling from first principles, at University of Wien
WIEN2K
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WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is an all electron scheme based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method,at TU Vienna
Quantum Espresso
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Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale based on density-functional theory. The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization, at CNR-INFM Democritos National Simulation Center,Italy
ABINIT
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Software to calculate the optical, mechanical, vibrational, and other observable properties of materials with perturbation theories based on DFT
CP2K
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CP2K is a program to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems. It provides a general framework for different methods such as e.g., density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) and classical pair and many-body potentials.
LAMMPS
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A classical molecular dynamics code with a focus on Large-scale Atomic/Molecular Massively Parallel Simulator at Sandia National Labs
NAMD
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a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems at University of Illinois and Beckman Institute
OVITO
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Open Visualization Tool: Scientific data visualization and analysis solution for particle-based simulations at GmbH, Germany
VESTA
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3D visualization program for structural models, volumetric data such as electron/nuclear densities, and crystal morphologies at National Museum of Nature and Science Japan
VMD
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molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting at UIUC
Bilbao crystallographic server
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Bilbao Crystallographic Server has since been offering its crystallographic and solid state programs and utilities
ICSD
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the world's largest database for completely identified inorganic crystal structures at FIZ Karlsruhe
COD
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Open-access collection of crystal structures of organic, inorganic, metal-organic compounds and minerals, excluding biopolymers at University of Cambridge
JARVIS
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Joint Automated Repository for Various Integrated Simulations:an infrastructure designed to automate materials discovery and optimization using classical force-field, density functional theory, machine learning, quantum computation calculations and experiments
CCDC
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The Cambridge Crystallographic Data Centre (CCDC) is a global leader in structural chemistry data, software, and knowledge for materials and life sciences research and development.
CatAPP
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A web-platform for sharing data and software for computational catalysis research! The Surface Reactions database contains thousands of reaction energies and barriers from density functional theory (DFT) calculations on surface systems.
NOMAD
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NOMAD Center of Excellence is using next generation HPC for ab initio computational materials science to enable investigations of systems of higher complexity at higher accuracy and precision
Pauling File
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The minimal requirement is a complete set of published cell parameters, atom coordinates, (an)isotropic displacement parameters.
ASM Alloy Phase Diagram
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The World's Largest Resource for the Advancement of Materials Knowledge: Phase Diagram
ESP
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The electronic structure project (ESP) is a collection of some 60,000 electronic structure calculations by full-potential linear muffin-tin orbital (FP-LMTO) DFT
Hybrid
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A comprehensive collection of experimental and computational materials data for crystalline organic-inorganic compounds based on the perovskite paradigm
Interatomic potentials repository
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This repository provides a source for interatomic potentials (force fields), (e.g., MEAM, ADP, COMB, ReaxFF, EAM, etc.), and evaluation tools to help researchers obtain interatomic models and judge their quality and applicability.
OpenKIM
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OpenKIM (Open Knowledgebase of Interatomic Models) is a curated repository of interatomic potentials and analytics for making classical molecular simulations of materials reliable, reproducible, and accessible.
Atomicrex
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atomicrex — A tool for the construction of interaction models.It was primarily developed to fit interatomic potential models.
Potfit
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potfit is a free implementation of the force-matching algorithm to generate effective potentials from ab-initio reference data.Support for tabulated, analytic and OpenKIM potentials
Materials Virtual Lab
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Materials Virtual Lab at the University of California San Diego focused on the cross-disciplinary application of machine learning to large materials data sets to accelerate materials design.
2D Materials
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The platform at Korea Research Institute of Chemical Technology integrates data from reflection high-energy electron diffraction (RHEED), photoluminescence (PL), and Raman measurements.