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ASEThe 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. |
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Materials ProjectDiscuss 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.
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796
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NOMAD and FAIRmatNOMAD is a free and open platform for research data management in materials science. It lets you publish structured data with rich metadata and provides a unified way to Find, Access, Interoperate with, and Reuse millions of FAIR data. FAIRmat develops and operates NOMAD to build a federated data infrastructure for condensed-matter physics and the chemical physics of solids.
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111
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248
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AMSETQuestions related to the amset electronic transport software. Bug reports should go directly to the GitHub Issues page.
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207
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pymatgenQuestions related to the pymatgen materials analysis code. Bug reports should go directly to the GitHub Issues page.
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392
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304
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EMCEnhanced 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.
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114
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excitingexciting 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.
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91
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OpenKIMDiscussion 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.
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314
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Science TalkGeneral discussion of any topics related to materials science. Ask questions or share new or interesting research, including your own!
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81
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14
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47
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OPTIMADEThe Open Databases Integration for Materials Design (OPTIMADE) consortium aims to make materials databases interoperational by developing a common REST API.
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22
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MatminerQuestions related to the matminer, automatminer, matbench and figrecipes materials data mining packages.
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221
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AtomateQuestions related to the Atomate materials science software. Bug reports should go directly to the GitHub Issues page.
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164
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4
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dynasordynasor is a tool for calculating total and partial dynamic structure factors from molecular dynamics (MD) simulations. The main input consists of a trajectory from a MD simulation, i.e., a file containing snapshots of the particle coordinates, and optionally velocities that correspond to consecutively and equally spaced points in (simulation) time.
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KIM REVIEWKIM REVIEW publishes commentaries on important articles related to classical molecular simulations of hard and soft matter materials and invites community participation through forum discussion.
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7
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Alloy Theoretic Automated Toolkit (ATAT)Collection of atomistic modeling tools: cluster expansion, lattice Monte Carlo, lattice dynamics, special quasirandom structures, interface and grain boundary generation, crystallographic utilities, calphad utilities, etc.
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aladynAnharmonic-LAttice-DYNamics (ALADYN) is a lattice dynamics package that contains five sets of stand-alone codes. It calculates thermodynamic and thermal transport properties of solid crystalline materials from data on their force and potential energy as a function of positions, using density functional theory or classical molecular dynamics as input data.
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LASK/LegolasResearch into robotic science labs (a.k.a. self-driving labs (SDL), autonomous research systems, etc.) involve very expensive equipment. The LEGO-based Low-cost Autonomous Science kit is dedicated to the open-source development of a low-cost, minimum viable product for a robotic science kit.
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5
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FireWorksQuestions 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.
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307
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DL_POLYDL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory.
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46
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5
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3
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AtomlyAtomly.net is a materials database based on high-throughput first-principles.
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1
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5
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MaRDAThe 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.
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8
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MatscholarQuestions about the Matscholar website, Matscholar API, and mat2vec for data mining the scientific literature of materials with natural language processing (NLP).
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3
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mofdscribemofdscribe is a toolbox for digital reticular chemistry
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