LAMMPS is a classical molecular dynamics code with a focus on materials modeling.
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627
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Questions related to the pymatgen materials analysis code. Bug reports should go directly to the GitHub Issues page.
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414
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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. 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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201
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943
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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.
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151
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Questions related to the OVITO application software and the corresponding Python package. OVITO is a data visualization and analysis solution for particle-based simulations.
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328
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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.
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356
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General discussion of any topics related to materials science. Ask questions or share new or interesting research, including your own!
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117
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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.
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108
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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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683
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eOn facilitates the modeling of atomic-scale system evolution over long time scales, effectively bridging the gap between femtosecond atomic vibrations and macroscopic kinetics. The software specializes in rare event dynamics and provides a rigorous framework for exploring complex potential energy surfaces. Core algorithms include Adaptive Kinetic Monte Carlo (aKMC), Parallel Replica Dynamics, and advanced Nudged Elastic Band (NEB) methods including acceleration with Gaussian Processes. The code supports a wide array of interatomic interactions, ranging from empirical potentials and Density Functional Theory (DFT) interfaces to modern machine-learning force fields via the Metatomic interface. Issues may also be posted to the eOn github
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2
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dynasor 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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25
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Questions related to the doped Python software for generation, pre-/post-processing and analysis of defect supercell calculations. Bug reports should go directly to the GitHub Issues page.
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4
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IFermi is a Python library for the generation, analysis and, visualisation of Fermi surfaces and slices.
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17
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NOMAD 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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132
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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.
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311
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GPUMD is a GPU-accelerated molecular dynamics (MD) code that supports in particular neuroevolution potential (NEP) models, including their training. More information can be found at https://gpumd.org
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11
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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.
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324
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Questions related to the Atomate materials science software. Bug reports should go directly to the GitHub Issues page.
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166
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Questions related to the ShakeNBreak package for defect structure-searching via chemically-guided bond distortions. Bug reports should go directly to the GitHub Issues page.
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1
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47
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icet is a tool for the construction and sampling of alloy cluster expansions. It is written in Python, which enables easy integration with many first-principles codes and analysis tools accessible from Python, and allows for a simple and intuitive user interface. It also includes functionality for, e.g., enumerating structures, mapping relaxed structures, special-quasi-random (SQS) and special-quasi-ordered structures (SQOS), handling constituent strain, ground state finding, as wells customizing cluster spaces, which is powerful for low-symmetry systems. The Monte Carlo (MC) module supports a variety of ensembles, including, e.g,. canonical, semi-grand canonical, variance constrained semi-grand canonical, and combinations thereof. It is moreover possible to compute various properties via the observer functionality.
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59
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Jobflow is a free, open-source library for writing and executing workflows. Complex workflows can be defined using simple python functions and executed locally or on arbitrary computing resources using the FireWorks workflow manager.
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5
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hiPhive is a tool for efficiently extracting interatomic force constants (FCs) from atomistic simulations, most commonly density functional theory calculations, including higher-order FCs in large and/or low-symmetry systems. It is written in Python, which allows easy integration with countless first-principles codes and analysis tools accessible in Python including, e.g., phonopy, phono3py, and shengBTE, and allows for a simple and intuitive user interface. The FCs enable one to compute a variety of thermodynamic properties, including, e.g., phonon dispersions, effective harmonic models, self-consistent phonons, free energies, thermal conductivities or defect lineshapes.
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52
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Questions related to the amset electronic transport software. Bug reports should go directly to the GitHub Issues page.
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228
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225
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25
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KIM 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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Anharmonic-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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1
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5
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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.
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6
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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.
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5
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JARVIS infrastructure provides computational tools and databases to automate materials design using density functional theory, machine learning and classical force-field methods.
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3
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Atomly.net is a materials database based on high-throughput first-principles.
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1
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SEAMM provides a graphical workflow for molecular and materials simulations.
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5
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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.
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8
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3
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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.
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1
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mofdscribe is a toolbox for digital reticular chemistry
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0
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Qbox is a first-principles molecular dynamics code.
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0
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SimStack facilitates the efficient implementation, adoption and execution of complex and extensive simulation workflows and enables fast uptake of modeling techniques for advanced functional and nanomaterials by industry.
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0
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calorine is a Python library for constructing and sampling neuroevolution potential (NEP) models via the GPUMD package. It provides ASE calculators, IO functions for reading and writing GPUMD input and output files, as well as a Python interface that allows inspection of NEP models.
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0
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