Ecosyste.ms: Repos
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Package Usage: pypi: pymatgen
Python Materials Genomics 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 (https://materialsproject.org).
372 versions
Latest release: 3 months ago
164 dependent packages
204,819 downloads last month
View more package details: https://packages.ecosyste.ms/registries/pypi.org/packages/pymatgen
View more repository details: https://repos.ecosyste.ms/hosts/GitHub/repositories/materialsproject%2Fpymatgen
Dependent Repos 519
wood-b/molecular_conformations_ML
- ==2019.6.5 requirements.txt
Size: 252 KB - Last synced: about 1 year ago - Pushed: over 1 year ago
maarlf/vasp
Material informatics related code.- ==2020.4.29 requirements.txt
Size: 4.28 MB - Last synced: about 1 year ago - Pushed: over 1 year ago
Exabyte-io/api-examples
Example usage of Exabyte.io platform through its RESTful API: programmatically create materials and modeling workflows, execute simulations on the cloud, analyze data and build machine learning models- ==2021.2.16 requirements-colab.txt
- ==2021.2.16 requirements.txt
Size: 49.9 MB - Last synced: about 18 hours ago - Pushed: 1 day ago
davidtangGT/MOF_color
- ==2020.4.29 colorml/GBDT/wandb/run-20200715_181851-1dpuqf7l/requirements.txt
- ==2020.4.29 colorml/GBDT/wandb/run-20200715_182115-1l4onpms/requirements.txt
- ==2020.4.29 colorml/GBDT/wandb/run-20200715_182414-jglbiw62/requirements.txt
- ==2020.4.29 colorml/GBDT/wandb/run-20200715_182556-2eijrzjz/requirements.txt
- ==2020.4.29 colorml/GBDT/wandb/run-20200715_182830-31ed1mu7/requirements.txt
- ==2020.4.29 colorml/GBDT/wandb/run-20200715_183604-1nme07e1/requirements.txt
- ==2020.4.29 colorml/GBDT/wandb/run-20200715_183932-2428vd9y/requirements.txt
- ==2020.4.29 colorml/GBDT/wandb/run-20200715_184344-27jltg36/requirements.txt
- ==2020.4.29 colorml/GBDT/wandb/run-20200715_184554-v1rd4tk8/requirements.txt
- ==2020.4.29 colorml/GBDT/wandb/run-20200715_185122-zym3qysh/requirements.txt
- ==2020.4.29 colorml/GBDT/wandb/run-20200719_131414-1fbybsse/requirements.txt
- ==2020.4.29 colorml/GBDT/wandb/run-20200719_131635-pjpmfj5v/requirements.txt
- ==2020.4.29 colorml/GBDT/wandb/run-20200719_132645-otqoa98j/requirements.txt
- ==2020.4.29 colorml/GBDT/wandb/run-20200719_135833-1ficzh5t/requirements.txt
Size: 896 MB - Last synced: about 1 year ago - Pushed: over 1 year ago
ezpzbz/aiida-core Fork of aiidateam/aiida-core
The official repository for the AiiDA code- ==2022.1.9 requirements/requirements-py-3.10.txt
- ==2022.0.16 requirements/requirements-py-3.8.txt
- ==2022.0.16 requirements/requirements-py-3.9.txt
Size: 66.9 MB - Last synced: 9 months ago - Pushed: about 1 year ago
Moejay10/DFT
Density Functional Theory- * Pipfile
- ==2022.0.4 Pipfile.lock
Size: 527 MB - Last synced: about 1 year ago - Pushed: over 1 year ago
jgeofil/google-research Fork of google-research/google-research
Google Research- * symbolic_functionals/requirements.txt
Size: 330 MB - Last synced: 6 months ago - Pushed: almost 2 years ago
materialsvirtuallab/m3gnet 📦
Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.- ==2022.4.19 requirements.txt
- >=2022.1.1 setup.py
Size: 2.27 MB - Last synced: 13 days ago - Pushed: 11 months ago
espottesmith/emmet Fork of materialsproject/emmet
Be a master builder of databases of material properties. Avoid the Kragle.- ==2020.4.29 emmet-builders/requirements.txt
- ==2020.4.29 emmet-core/requirements.txt
- * emmet-core/setup.py
Size: 199 MB - Last synced: 3 days ago - Pushed: 3 days ago
MyungjaeKIM/Materials
- ==4.7.4 requirements.txt
Size: 90.1 MB - Last synced: about 1 year ago - Pushed: over 1 year ago
Ed4everU/pyMBPT
- >=2022.0.16 setup.py
Size: 50.8 KB - Last synced: about 1 year ago - Pushed: almost 2 years ago
JaGeo/LobsterPy
Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry- ==2022.5.26 requirements.txt
- ==2022.5.26 setup.py
Size: 124 MB - Last synced: 15 days ago - Pushed: 15 days ago
lbluque/smol Fork of CederGroupHub/smol
Statistical Mechanics on Lattices- ==2023.1.30 binder/requirements.txt
- ==2023.1.30 requirements.txt
Size: 38.5 MB - Last synced: 7 months ago - Pushed: 7 months ago
CompRhys/aviary
The Wren sits on its Roost in the Aviary.- * setup.py
Size: 29.5 MB - Last synced: 6 days ago - Pushed: 26 days ago
jacksund/simmate
The Simulated Materials Ecosystem (Simmate) is a toolbox and framework for computational materials research.- >=2022.1.9 setup.py
Size: 85.6 MB - Last synced: 16 days ago - Pushed: 16 days ago
ulissigroup/vasp-interactive
- * setup.py
Size: 2.94 MB - Last synced: 12 months ago - Pushed: 12 months ago
rainy2022/SeqAugGra
- >=2022.0.11 setup.py
Size: 85 KB - Last synced: 11 months ago - Pushed: almost 2 years ago
usccolumbia/tsdnn
Twin-deep neural network for semi-supervised learning of materials properties- ==2022.0.17 environment.yml
Size: 156 MB - Last synced: about 1 year ago - Pushed: about 1 year ago
materialsproject/crystaltoolkit
Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.- ^2022.0.16 pyproject.toml
Size: 36.5 MB - Last synced: 6 days ago - Pushed: 13 days ago
lan496/dsenum
Enumerate derivative structures- >=2021.3.9 setup.py
Size: 8.42 MB - Last synced: 5 days ago - Pushed: 5 days ago
materialsproject/MPContribs
Platform for materials scientists to contribute and disseminate their materials data through Materials Project- ==2020.7.18 mpcontribs-io/requirements.txt
Size: 26.3 MB - Last synced: 4 days ago - Pushed: 5 days ago
qzhu2017/PyXtal
A code to generate atomic structure with symmetry- >=2020.1.28 requirements.txt
- >=2022.0.12 setup.py
Size: 22.8 MB - Last synced: about 17 hours ago - Pushed: 1 day ago
ml-evs/matador
⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.- >=2022,<2023 requirements/optional_requirements.txt
Size: 40.4 MB - Last synced: 22 days ago - Pushed: 3 months ago
JasonGibsonUfl/materialsweb
- ==2020.4.29 docs/requirements.txt
Size: 60.2 MB - Last synced: 6 months ago - Pushed: over 1 year ago
hackingmaterials/robocrystallographer
Automatic generation of crystal structure descriptions.- ==2022.7.8 requirements.txt
- >=2020.10.20 setup.py
Size: 110 MB - Last synced: 6 days ago - Pushed: about 1 month ago
michelegalasso/automag
Automatic search for the most stable magnetic state of a given structure- * requirements.txt
Size: 846 KB - Last synced: 7 months ago - Pushed: 7 months ago
Exabyte-io/application-flavors
Runtime assets for the various application flavors in the Exabyte platform workflow units- ==2018.12.12 assets/python/ml/requirements.j2.txt
- ==2021.2.8.1 assets/python/ml/requirements.j2.txt
- ==2018.12.12 assets/python/requirements.j2.txt
- ==2021.2.8.1 assets/python/requirements.j2.txt
Size: 3.53 MB - Last synced: 4 months ago - Pushed: 5 months ago
Shuyangzero/Ogre
Ogre: A Python Package for Molecular Crystal Surface Generation with Applications to Surface Energy and Crystal Habit Prediction- ==2019.6.5 setup.py
Size: 20.6 MB - Last synced: 3 months ago - Pushed: 3 months ago
rseng/rsepedia-analysis
Exploring clustering of research software encyclopedia entries- * _repos/github/SMTG-UCL/surfaxe/setup.py
- * _repos/github/WMD-group/SMACT/setup.py
- >=2017.12.30 _repos/github/fermisurfaces/IFermi/setup.py
Size: 433 MB - Last synced: 4 days ago - Pushed: 5 days ago
orionarcher/pymatgen-io-openmm
A Pymatgen IO module for setting up OpenMM simulations.- >=2022.3.22 requirements.txt
- >=2022.3.22 setup.py
Size: 1.48 MB - Last synced: 9 months ago - Pushed: 9 months ago
the16thpythonist/gcnn_keras Fork of aimat-lab/gcnn_keras
Graph convolution with tf.keras- * docs/environment.yml
- * docs/requirements.txt
- >=2022.11.7 requirements.txt
- >=2022.11.7 setup.py
Size: 83.1 MB - Last synced: about 1 year ago - Pushed: about 1 year ago
sparks-baird/mp-time-split 📦
Use time-splits for Materials Project entries for generative modeling benchmarking.- * docs/requirements.txt
Size: 1.79 MB - Last synced: 24 days ago - Pushed: 11 months ago
vxfung/MatDeepLearn_DOS
MatDeepLearn for DOS prediction- ==2020.9.14 requirements.txt
Size: 84.7 MB - Last synced: 10 months ago - Pushed: over 1 year ago
test24865/django_01
- ==2022.0.5 requirements.txt
Size: 8.24 MB - Last synced: about 1 year ago - Pushed: almost 3 years ago
LMMorgan/PopOff
- * docs/requirements.txt
- >=v2017.10.16 requirements.txt
Size: 805 MB - Last synced: 24 days ago - Pushed: over 2 years ago
BlauGroup/mrnet
Mr. Network is a python reaction-network for molecular systems- ==2022.0.9 requirements.txt
Size: 80.5 MB - Last synced: 5 months ago - Pushed: almost 2 years ago
ge-semtk/semtk-python3
python3 rest wrapper for SemTK- ==2022.0.5 requirements_full.txt
Size: 484 KB - Last synced: 9 months ago - Pushed: 9 months ago
wushanyun64/27Al_CQ_prediction
Random forest/XGBoost models for fast prediction of Solid-State NMR EFG CQ parameter for 27Al compounds.- ==2022.0.14 requirements.txt
Size: 38.2 MB - Last synced: 19 days ago - Pushed: over 1 year ago
materialsintelligence/propnet
A knowledge graph for Materials Science.- >=2018.5.22 requirements.txt
Size: 8.18 MB - Last synced: 2 days ago - Pushed: 2 days ago
bvarjavand/matsci_dreams_2019
open source code for generating data for the DREAMS poster- ==2019.3.27 requirements.txt
Size: 100 MB - Last synced: about 1 year ago - Pushed: over 1 year ago
sbanik2/CASTING
A Continuous Action Space Tree search for INverse desiGn (CASTING)- >=2022.7.25 requirements.txt
- >=2022.7.25 setup.py
Size: 2.2 MB - Last synced: 18 days ago - Pushed: 5 months ago
muhrin/SPLpy
Python tools that interface between the SPL C++ structure prediction library and pymatgen (the Materials Genome library)- * requirements.txt
- * setup.py
Size: 147 KB - Last synced: about 1 year ago - Pushed: over 2 years ago
danieleongari/CURATED-COFs
Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs- * .github/requirements.txt
Size: 5.1 MB - Last synced: 6 months ago - Pushed: 6 months ago
mcocdawc/chemcoord
A python module for manipulating cartesian and internal coordinates.- * requirements.txt
Size: 4 MB - Last synced: 2 days ago - Pushed: 2 days ago
yoshida-lab/XenonPy
XenonPy is a Python Software for Materials Informatics- >=2020.10.09 devtools/rtd_requirements.txt
- >=2020.10.09 requirements.txt
Size: 42.6 MB - Last synced: 7 days ago - Pushed: 7 days ago
materialsproject/mapidoc 📦
Public repo for Materials API documentation- * requirements.txt
Size: 2.78 MB - Last synced: 13 days ago - Pushed: over 1 year ago
symmy596/SurfinPy
Thermodynamic Phase Diagram Generator- * requirements.txt
- * setup.py
Size: 24.2 MB - Last synced: 18 days ago - Pushed: about 2 years ago
materialsvirtuallab/garnetdnn
This repo implements a web application utilizing a deep neural network to predict the formation energies and stability of garnet crystals.- ==2022.5.26 requirements.txt
Size: 112 MB - Last synced: 13 days ago - Pushed: 12 months ago
OctaDist/OctaDist
A tool for calculating distortion parameters in coordination complexes.- ==2021.3.3 requirements.txt
- <=2021.3.3 setup.py
Size: 5.35 MB - Last synced: 23 days ago - Pushed: 23 days ago
materials-data-facility/forge
Forge is the Python package to access data in the Materials Data Facility- * binder/requirements.txt
- * docs/examples/requirements.txt
Size: 3.94 MB - Last synced: 8 days ago - Pushed: over 1 year ago
aced-differentiate/auto_cat
Tools for automated structure generation of catalyst systems- ==2022.3.29 requirements.txt
- * setup.py
Size: 1.99 MB - Last synced: 9 days ago - Pushed: about 1 month ago
kumagallium/matCL-knnAD
- 2022.4.19 Pipfile
- ==2022.5.26 Pipfile.lock
Size: 3.7 MB - Last synced: 10 months ago - Pushed: 10 months ago
materialsvirtuallab/megnet 📦
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals- >=2020.7.18 multifidelity/requirements-gpu.txt
- >=2020.7.18 multifidelity/requirements.txt
- ==2022.7.25 requirements.txt
Size: 162 MB - Last synced: 13 days ago - Pushed: about 1 year ago
BaratiLab/AugLiChem
- >=2022.0.11 setup.py
Size: 1.34 MB - Last synced: 8 days ago - Pushed: about 1 month ago
xraypy/xraylarch
Larch: Applications and Python Library for Data Analysis of X-ray Absorption Spectroscopy (XAS, XANES, XAFS, EXAFS), X-ray Fluorescence (XRF) Spectroscopy and Imaging, and more.- * requirements.txt
Size: 178 MB - Last synced: 16 days ago - Pushed: 16 days ago
nmdl-mizo/interface_master
A python package building CSL or approximate CSL interfaces of any two lattices and computing cell of non-identical displacement (CNID).- * requirements.txt
Size: 11.3 MB - Last synced: 21 days ago - Pushed: 21 days ago
