Category Topics

LAMMPS

LAMMPS is a classical molecular dynamics code with a focus on materials modeling.
3

GULP

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.
50

pymatgen

Questions related to the pymatgen materials analysis code. Bug reports should go directly to the GitHub Issues page.
134

FireWorks

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.
245

Materials Project

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.
280

MaRDA

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.
8

OVITO

Questions related to the OVITO application software and the corresponding Python package. OVITO is a data visualization and analysis solution for particle-based simulations.
30

OPTIMADE

The Open Databases Integration for Materials Design (OPTIMADE) consortium aims to make materials databases interoperational by developing a common REST API.
4

ASE

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.
13

Matminer

Questions related to the matminer, automatminer, matbench and figrecipes materials data mining packages.
140

OpenKIM

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.
249

AMSET

Questions related to the amset electronic transport software. Bug reports should go directly to the GitHub Issues page.
45

Atomate

Questions related to the Atomate materials science software. Bug reports should go directly to the GitHub Issues page.
110

The Novel Materials Discovery (NOMAD) Laboratory

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.
22

DL_POLY

DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory.
24

MPDS

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.
1

Talk

General discussion of any topics related to materials science. Ask questions or share new or interesting research, including your own!
15

Atomly

Atomly.net is a materials database based on high-throughput first-principles.
1

Custodian

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.
3

pyiron

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.
1

Matscholar

Questions about the Matscholar website, Matscholar API, and mat2vec for data mining the scientific literature of materials with natural language processing (NLP).
3

hiPhive

hiPhive — High-order force constants for the masses
0

IFermi

IFermi is a Python library for the generation, analysis and, visualisation of Fermi surfaces and slices.
0

exciting

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.
0

JARVIS

JARVIS infrastructure provides computational tools and databases to automate materials design using density functional theory, machine learning and classical force-field methods.
0