Materials Science Community Discourse

LAMMPS is a classical molecular dynamics code with a focus on materials modeling.

Questions related to the FireWorks high-throughput computing software and rocketsled, an optimization package for FireWorks. Bug reports should go directly to the GitHub Issues page.

exciting is an all-electron, full-potential computer package for first-principles calculations, based on (linearized) augmented planewave + local orbital (L)APW+lo methods. This family of basis sets is known as the most precise numerical scheme to solve the Kohn-Sham equations of density-functional theory (DFT), reaching up to micro-Hartree precision.

Questions related to the pymatgen materials analysis code. Bug reports should go directly to the GitHub Issues page.

Questions related to the OVITO application software and the corresponding Python package. OVITO is a data visualization and analysis solution for particle-based simulations.

The Open Databases Integration for Materials Design (OPTIMADE) consortium aims to make materials databases interoperational by developing a common REST API.

Questions related to the Atomate materials science software. Bug reports should go directly to the GitHub Issues page.

Discuss the Materials Project, its website, data and infrastructure. The Materials Project is funded by the US Department of Energy, Basic Energy Sciences and additional partners.

hiPhive — High-order force constants for the masses

Questions related to the amset electronic transport software. Bug reports should go directly to the GitHub Issues page.

Questions related to the matminer, automatminer, matbench and figrecipes materials data mining packages.

Discussion and questions related to the Open Knowledgebase of Interatomic Models (OpenKIM) including the online framework at openkim.org, contributing and using OpenKIM content (interatomic potentials, property calculations (tests), data, visualizers), the KIM API, and related topics. OpenKIM is funded by the US National Science Foundation.

DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory.

Questions related to the GULP materials science software. GULP is a lattice dynamics package for the fitting of force fields and calculation of materials properties.

The Atomic Simulation Environment (ASE) is a set of tools and Python
modules for setting up, manipulating, running, visualizing and
analyzing atomistic simulations. The code is freely available under
the GNU LGPL license. ASE provides interfaces to different codes
through Calculators which are used together with the central Atoms
object and the many available algorithms in ASE.

The NOMAD Laboratory is a community-effort web-based platform for the FAIR sharing and utilization of materials-science data. It offers cutting-edge tools for collecting, storing, presenting, and analyzing these data.

General discussion of any topics related to materials science. Ask questions or share new or interesting research, including your own!

IFermi is a Python library for the generation, analysis and, visualisation of Fermi surfaces and slices.

icet is a tool for the construction and sampling of alloy cluster expansions.

Enhanced Monte Carlo (or EMC for short) provides a workflow environment, which allows you to control many simulations from one script. EMC consists of a workflow engine – EMC Setup – and a highly optimized MC simulation code. EMC Setup manages a directory structure in which EMC creates input structures using Monte Carlo and energetic principles.

The MPDS (project Pauling File) is a commercial provider of the curated materials data of 3 types (crystal structures, phase diagrams, and properties), manually extracted from ~400k scientific publications in materials science (1891—now), cross-checked, and interlinked.

Custodian is a simple, robust and flexible just-in-time (JIT) job management framework written in Python. Using custodian, you can create wrappers that perform error checking, job management and error recovery for high-throughput applications.

The Materials Research Data Alliance (MaRDA) is a community-led network focused on connecting and integrating materials research data infrastructure. MaRDA Working Groups (WGs) are intended to accelerate progress in specific ways.

Questions about the Matscholar website, Matscholar API, and mat2vec for data mining the scientific literature of materials with natural language processing (NLP).

Atomly.net is a materials database based on high-throughput first-principles.

pyiron is an integrated development environment (IDE) for computational materials science. It enables scientists to upscale their workflows from rapid prototyping to high performance computing.

JARVIS infrastructure provides computational tools and databases to automate materials design using density functional theory, machine learning and classical force-field methods.