Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
conda-forge.org "materials-science" keyword
pymatviz 0.5.1 💰
A toolkit for visualizations in materials informatics.3 versions - Latest release: over 1 year ago - 51 stars on GitHub
deepchem 2.6.1
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology5 versions - Latest release: over 2 years ago - 4 dependent repositories - 4,199 stars on GitHub
mp_time_split 0.2.0
Use time-splits for Materials Project entries for generative modeling benchmarking.4 versions - Latest release: over 1 year ago - 1 dependent package - 7 stars on GitHub
xtal2png 0.7.0
Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based m...7 versions - Latest release: almost 2 years ago - 26 stars on GitHub
mp-time-split 0.2.0
Use time-splits for Materials Project entries for generative modeling benchmarking.4 versions - Latest release: over 1 year ago - 1 dependent package - 7 stars on GitHub
maml 2022.9.20
maml (MAterials Machine Learning) is a Python package that aims to provide useful high-level inte...8 versions - Latest release: over 1 year ago - 223 stars on GitHub
sqsgenerator 0.0.5
This package is a Special Quasirandom Structure generator written in Python3/C++5 versions - Latest release: over 2 years ago - 11 dependent repositories - 20 stars on GitHub
masci-tools 0.12.0
Collection of tools for Materials science. Focused on working with input/output from the Fleur an...12 versions - Latest release: over 1 year ago - 2 dependent packages - 18 stars on GitHub
nequip 0.5.5
NequIP is a code for building E(3)-equivariant interatomic potentials2 versions - Latest release: almost 2 years ago - 325 stars on GitHub
crystals 1.6.0 💰
crystals provides data structure to manipulate crystal structures, including parsing crystal file...22 versions - Latest release: almost 2 years ago - 2 dependent packages - 33 stars on GitHub
matbench 0.6
Matbench: Benchmarks for materials science property prediction2 versions - Latest release: almost 2 years ago - 57 stars on GitHub
atomate2 0.0.8
atomate2 is a library of computational materials science workflows3 versions - Latest release: over 1 year ago - 1 dependent package - 63 stars on GitHub
robocrys 0.2.7
Robocrystallographer is a tool to generate text descriptions of crystal structures. Similar to ho...2 versions - Latest release: almost 3 years ago - 65 stars on GitHub
matminer 0.8.0
matminer is a library for performing data mining in the field of materials science.14 versions - Latest release: over 1 year ago - 7 dependent packages - 5 dependent repositories - 431 stars on GitHub
matid 0.6.3
MatID is a python package for identifying and analyzing atomistic systems based on their structur...3 versions - Latest release: almost 2 years ago - 18 stars on GitHub
tomviz 1.10.0 💰
Cross platform, open source application for the processing, visualization, and analysis of 3D tom...17 versions - Latest release: over 2 years ago - 294 stars on GitHub
pycalphad 0.10.1
CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating ph...20 versions - Latest release: almost 2 years ago - 2 dependent packages - 1 dependent repositories - 195 stars on GitHub
structuregraph-helpers 0.0.9
Helpers for working with pymatgen structure graphs.2 versions - Latest release: over 1 year ago - 8 stars on GitHub
pycroscopy 0.62.0
pycroscopy is a python package for analysis of nanoscale imaging data11 versions - Latest release: almost 2 years ago - 208 stars on GitHub
scheil 0.1.6
A Scheil-Gulliver simulation tool using pycalphad.4 versions - Latest release: over 2 years ago - 1 dependent repositories - 9 stars on GitHub
pumml 0.0.2
Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised pos...1 version - Latest release: over 2 years ago - 32 stars on GitHub
foundry_ml 0.5.0
Simplifying the discovery and usage of machine-learning ready datasets in materials science and c...4 versions - Latest release: over 1 year ago - 52 stars on GitHub
pybaselines 1.0.0
pybaselines is a Python library that provides many different algorithms for performing baseline c...3 versions - Latest release: over 1 year ago - 1 dependent repositories - 53 stars on GitHub
aiida-vasp 2.1.1
A plugin to AiiDA for running simulations with VASP1 version - Latest release: almost 2 years ago - 42 stars on GitHub
abipy 0.9.2
AbiPy is a Python library to analyze the results produced by Abinit, an open-source program for t...5 versions - Latest release: over 2 years ago - 1 dependent package - 91 stars on GitHub
aiida-fleur.code 1.3.1
Package containing the AiiDA-FLEUR plugin(s) and some workflows for the FLEUR program (www.flapw....1 version - Latest release: almost 2 years ago - 1 dependent package - 12 stars on GitHub
aiida-fleur 1.3.1
Package containing the AiiDA-FLEUR plugin(s) and some workflows for the FLEUR program (www.flapw....1 version - Latest release: almost 2 years ago - 2 dependent packages - 12 stars on GitHub
aiida-fleur.meta 1.3.1
Package containing the AiiDA-FLEUR plugin(s) and some workflows for the FLEUR program (www.flapw....1 version - Latest release: almost 2 years ago - 12 stars on GitHub
atomsk 0.11.2
Atomsk is an Open Source command-line program dedicated to the creation, manipulation, and conver...8 versions - Latest release: over 2 years ago - 129 stars on GitHub
deepmd-kit 2.1.5
A deep learning package for many-body potential energy representation and molecular dynamics20 versions - Latest release: over 1 year ago - 1 dependent repositories - 1,071 stars on GitHub
espei 0.8.9
ESPEI, or Extensible Self-optimizing Phase Equilibria Infrastructure, is a tool for automated the...32 versions - Latest release: over 1 year ago - 1 dependent repositories - 45 stars on GitHub
Top 6.5% on conda-forge.org
88 versions - Latest release: over 1 year ago - 47 dependent packages - 33 dependent repositories - 1,170 stars on GitHub
pymatgen 2022.11.7
Python Materials Genomics is a robust materials analysis code that defines core object representa...88 versions - Latest release: over 1 year ago - 47 dependent packages - 33 dependent repositories - 1,170 stars on GitHub
m3gnet 0.1.0
M3GNet is a new materials graph neural network architecture that incorporates 3-body interactions...4 versions - Latest release: over 1 year ago - 131 stars on GitHub
kanapy 2.0.0
Kanapy is a python package for generating complex synthetic polycrystalline microstructures. The ...1 version - Latest release: over 2 years ago - 16 stars on GitHub
dscribe 1.2.2
DScribe is a Python package for transforming atomic structures into descriptors that can be used ...11 versions - Latest release: almost 2 years ago - 1 dependent package - 3 dependent repositories - 301 stars on GitHub
catlearn 0.6.2
Utilities for building and testing atomic machine learning models. Gaussian Processes (GP) regres...3 versions - Latest release: about 4 years ago - 83 stars on GitHub
pygaps 4.4.2
A framework for processing adsorption data and isotherm fitting9 versions - Latest release: over 1 year ago - 41 stars on GitHub
fipy 3.4.3
FiPy is an object oriented, partial differential equation (PDE) solver, written in Python, based ...7 versions - Latest release: almost 2 years ago - 392 stars on GitHub
pymks 0.4.1
PyMKS is an open source, pythonic implementation of the methodologies developed under the aegis o...4 versions - Latest release: about 2 years ago - 1 dependent repositories - 92 stars on GitHub
aiida-castep 2.0.1
Interface with AiiDA to automate CASTEP calculations and preserve their provenance.2 versions - Latest release: almost 2 years ago - 6 stars on GitHub
sumo 2.3.5
Sumo is a Python toolkit for plotting and analysis of ab initio solid-state calculation data, bui...16 versions - Latest release: over 1 year ago - 1 dependent package - 141 stars on GitHub
amset 0.4.18
AMSET is a package for calculating electronic transport properties from first-principles calculat...10 versions - Latest release: over 1 year ago - 90 stars on GitHub
Related Keywords
python
15
machine-learning
13
materials-informatics
10
physics
7
chemistry
5
high-throughput
5
deep-learning
5
electronic-structure
4
computational-chemistry
4
scientific-computing
4
dft
4
materials
4
data-science
3
vasp
3
workflows
3
workflow
3
thermodynamics
3
pycalphad
3
visualization
3
pgi
3
calphad
3
max-repo
3
judft
3
jlvmd
3
aiida-plugin
3
aiida-framework
3
all-electron
3
aiida-fleur
3
science
3
crystallography
3
exascale-computing
3
fleur
3
spectroscopy
3
hpc
3
ias
3
ab-initio
2
open-source
2
graph
2
lammps
2
aiida
2
drug-discovery
2
condensed-matter
2
python3
2
crystal-structure
2
density-functional-theory
2
atomistic-simulations
2
molecular-dynamics
2
time-series-forecasting
2
materials-project
2
generative
2
abinit
1
physics-simulation
1
ovito
1
gulp
1
file-conversion
1
dislocation
1
solid-state-physics
1
atomeye
1
crystal-builder
1
cif
1
atomic-design
1
cheminformatics
1
polycrystal
1
catalysis
1
catalyst
1
nanotechnology
1
adsorption
1
data-processing
1
modeling
1
partial-differential-equations
1
phase-field
1
scientific-computing-with-python
1
shared-memory-parallel
1
simulation
1
castep
1
plotting
1
mobility
1
seebeck
1
thermoelectric
1
transport
1
quantum-espresso
1
siesta
1
ase
1
cpp
1
cuda
1
deepmd
1
ipi
1
potential-energy
1
rocm
1
tensorflow
1
neural-network
1
ellipsoid-packing
1
finite-element-analysis
1
microstructure-generator
1
atomistic-systems
1
descriptors
1
atomistic-machine-learning
1
open-science
1
3d-graphics
1
data-analysis
1