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Search results for computational chemistry materials science
computational-chemistry
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materials-science
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19 search results found
Deepmd Kit
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1,303
A deep learning package for many-body potential energy representation and molecular dynamics
Nequip
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478
NequIP is a code for building E(3)-equivariant interatomic potentials
Dftk.jl
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382
Density-functional toolkit
Stk
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214
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Sumo
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173
Heavyweight plotting tools for ab initio calculations
Allegro
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169
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Catlearn
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82
A machine learning environment for atomic-scale modeling in surface science and catalysis.
Smact
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69
Python package to aid materials design and informatics
Litmatter
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55
Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
Catkit
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52
General purpose tools for high-throughput catalysis
Thermoparser
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31
A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
Matador
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28
⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.
Pdyna
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21
Python package to analyse the structural dynamics of perovskites
Pytaser
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12
Python package to simulate differential absorption of crystals from first principles
Pycrystal
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9
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
Mdtools
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8
Scripts to prepare and analyze molecular dynamics simulations
Vasp Tools
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8
A suite of scripts and modules that perform menial, tedious and repetitive tasks and operations on VASP files that were hurriedly and haphazardly put together by some intern.
Pseudopotentialio.jl
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6
Support for reading and using pseudopotentials in Julia
Ringsstatisticsmatter.jl
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5
Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations
Related Searches
Python Computational Chemistry (133)
Python Materials Science (119)
1-19 of 19 search results
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