Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
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Jan 22, 2021 - Python
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materials-science
Here are 247 public repositories matching this topic...
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
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Jan 21, 2021 - Python
Data mining for materials science
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Jan 20, 2021 - HTML
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
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Jan 22, 2021 - Jupyter Notebook
Cross platform, open source application for the processing, visualization, and analysis of 3D tomography data
visualization
python
open-source
opengl
open-science
scientific-visualization
tomography
materials-science
3d-graphics
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Jan 22, 2021 - C++
DScribe is a python package for creating machine learning descriptors for atomistic systems.
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Jan 17, 2021 - Python
Scientific analysis of nanoscale materials imaging data
visualization
atom
machine-learning
statistics
afm
signal-processing
stm
fft
electron-microscopy
stem
materials-science
scanning
microscopy
imaging
spectroscopy
infrared
raman
atomic-force-microscopy
scanning-probe-microscopy
scanning-tunnelling-microscopy
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Jan 15, 2021 - Jupyter Notebook
CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.
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Jan 18, 2021 - Python
Curated list of known efforts in materials informatics
data-science
awesome
materials
chemistry
crystallography
awesome-list
crystal-structure
materials-science
ab-initio
materials-informatics
materials-platform
phase-diagram
phase-diagrams
atomistic-simulations
materials-discoveries
materials-design
materials-genome
materials-data
computational-materials
computational-materials-engineering
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Nov 4, 2020
ajjackson
commented
Apr 24, 2018
Summary of discussion with @utf and @scanlond based on user feedback.
- Users can get confusing/incorrect results when using kgen with a non-primitive POSCAR
- kgen warns that results may be incorrect and writes a POSCAR_prim file along with a KPOINTS which corresponds to that primitive/standard cell setting.
- If the user ignores this warning and uses their current POSCAR with this
Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.
c-plus-plus
data-science
analysis
filter
data-analysis
materials-science
materials-informatics
microstructure
multimodal-data
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Jan 20, 2021 - C++
Open-source library for analyzing the results produced by ABINIT
python
science
physics
density-functional-theory
solid-state-physics
materials-science
materials-informatics
abinit
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Jan 6, 2021 - Python
A machine learning environment for atomic-scale modeling in surface science and catalysis.
python
machine-learning
computational-chemistry
materials-science
materials-informatics
catalyst
nanotechnology
catalysis
atomistic-machine-learning
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Jul 7, 2020 - Python
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
gulp
open-source
science
cheminformatics
vasp
atomic-design
lammps
cif
physics-simulation
materials-science
ab-initio
quantum-espresso
file-conversion
atomistic-simulations
siesta
dislocation
polycrystal
atomeye
ovito
crystal-builder
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Jan 12, 2021 - Fortran
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
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Jan 22, 2021 - Python
ML4Chem: Machine Learning for Chemistry and Materials
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Jan 19, 2021 - Python
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
python
chemical-engineering
chemical-kinetics
materials-science
materials-informatics
catalyst
materials-screening
materials-design
catmap
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Nov 10, 2019 - Python
Crystal Graph Neural Networks
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Apr 10, 2020 - Python
Automatic generation of crystal structure descriptions.
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Jan 22, 2021 - Python
General purpose tools for high-throughput catalysis
computational-chemistry
chemical-engineering
chemical-kinetics
combinatorics
materials-science
materials-informatics
catalyst
chemical-reaction-networks
catalysis-informatics
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Sep 25, 2020 - Python
Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction
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Nov 13, 2020 - Jupyter Notebook
Unsupervised learning of atomic scale dynamics from molecular dynamics.
machine-learning
deep-learning
material-design
tensorflow
keras
molecular-dynamics
physical-chemistry
materials-science
unsupervised-learning
graph-convolutional-networks
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Sep 24, 2020 - Jupyter Notebook
Word2Vec model trained across 640k+ materials science journal articles
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Sep 14, 2017 - Python
Base de materiais que serão cadastrados no processo de liberação da plataforma aos acadêmicos.
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Dec 5, 2020 - Java
The Mesoscale Microstructure Simulation Project
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Nov 5, 2020 - C++
aksub99
commented
Apr 5, 2020
As of now, users do not have the freedom to pass hyperparameters during the run.
Electronic transport properties from first-principles calculations
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Jan 22, 2021 - Python
Public release of data and code for materials synthesis generation
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Dec 15, 2020 - HTML
High Performance Computing Strategies for Boundary Value Problems
gpu
cuda
gpgpu
scientific-computing
gpu-computing
finite-difference
materials-science
computational-science
openacc
phase-field
diffusion
diffusion-equation
shared-memory-parallel
xeon-phi
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Jan 5, 2021 - C
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doctests will actually run the code-blocks and ensure that you get the expected output. This should prevent documentation from going out of date or having silly typos.