Category | Topics |
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33
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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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270
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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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38
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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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216
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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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16
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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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133
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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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391
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5
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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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102
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MatminerQuestions related to the matminer, automatminer, matbench and figrecipes materials data mining packages.
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169
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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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275
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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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42
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122
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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. |
53
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The Novel Materials Discovery (NOMAD) LaboratoryThe 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.
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35
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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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18
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5
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10
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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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6
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2
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4
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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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AtomlyAtomly.net is a materials database based on high-throughput first-principles.
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1
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1
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0
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