Ecosyste.ms: Packages
An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.
Top 0.7% on pypi.org
Top 0.9% downloads on pypi.org
Top 0.1% dependent packages on pypi.org
Top 0.7% dependent repos on pypi.org
Top 1.2% docker downloads on pypi.org
Top 0.9% downloads on pypi.org
Top 0.1% dependent packages on pypi.org
Top 0.7% dependent repos on pypi.org
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pypi.org : 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).
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purl: pkg:pypi/pymatgen
Keywords: ABINIT, analysis, crystal, diagrams, electronic, gaussian, materials, nwchem, phase, project, qchem, science, structure, VASP, materials-informatics, materials-science, python
License: MIT
Latest release: 26 days ago
First release: over 12 years ago
Dependent packages: 198
Dependent repositories: 458
Downloads: 526,271 last month
Stars: 1,364 on GitHub
Forks: 820 on GitHub
Docker dependents: 14
Docker downloads: 90,520
Total Commits: 20397
Committers: 359
Average commits per author: 56.816
Development Distribution Score (DDS): 0.829
More commit stats: commits.ecosyste.ms
See more repository details: repos.ecosyste.ms
Last synced: 26 days ago
aiida-aimall 0.6.13
A plugin to interface AIMAll with AiiDA7 versions - Latest release: 10 days ago - 278 downloads last month - 0 stars on GitHub - 1 maintainer
dspawpy 1.3.0
Tools for dspaw64 versions - Latest release: 10 days ago - 699 downloads last month - 1 maintainer
vbelt 0.8.1
The VASP user's tool belt.12 versions - Latest release: 10 days ago - 149 downloads last month - 1 maintainer
mat3ra-api-examples 2024.5.15.post0
Mat3ra API Examples11 versions - Latest release: 12 days ago - 1 dependent package - 810 downloads last month - 4 stars on GitHub - 1 maintainer
mat3ra-made 2024.5.15.post0
MAterials DEfinitions and/or MAterials DEsign library.18 versions - Latest release: 12 days ago - 1 dependent package - 698 downloads last month - 6 stars on GitHub - 1 maintainer
pymatgen-io-validation 0.0.4
A comprehensive I/O validator for electronic structure calculations4 versions - Latest release: 13 days ago - 1 dependent package - 2.48 thousand downloads last month - 8 stars on GitHub - 5 maintainers
lightshow 1.2.4
A one-stop-shop for writing computational spectroscopy input files15 versions - Latest release: 13 days ago - 147 downloads last month - 12 stars on GitHub - 1 maintainer
simple-build-dgcode 1.1.7
The Geant4-based coding framework originating in the ESS Detector Group, provided as a simplebuil...24 versions - Latest release: 13 days ago - 558 downloads last month - 2 stars on GitHub - 1 maintainer
siman 1.7.1
Manager for DFT calculations82 versions - Latest release: 14 days ago - 1 dependent repositories - 471 downloads last month - 15 stars on GitHub - 1 maintainer
Top 9.9% on pypi.org
35 versions - Latest release: 14 days ago - 1 dependent package - 1 dependent repositories - 2.56 thousand downloads last month - 62 stars on GitHub - 1 maintainer
doped 2.4.2
Python package to setup, process and analyse solid-state defect calculations with VASP35 versions - Latest release: 14 days ago - 1 dependent package - 1 dependent repositories - 2.56 thousand downloads last month - 62 stars on GitHub - 1 maintainer
incawrapper 1.1.1
General Repository for Omics Data Handling tools4 versions - Latest release: 14 days ago - 29 downloads last month - 287 stars on GitHub - 1 maintainer
qtdraw 1.1.31
3D drawing tool for molecules and crystals based on Pyvista and Qt.34 versions - Latest release: 14 days ago - 2 dependent packages - 276 downloads last month - 3 stars on GitHub - 2 maintainers
Top 9.9% on pypi.org
173 versions - Latest release: 14 days ago - 4 dependent packages - 1 dependent repositories - 2.16 thousand downloads last month - 282 stars on GitHub - 1 maintainer
ai2-kit 0.18.3
The deep potential generator to generate a deep-learning based model of interatomic potential ene...173 versions - Latest release: 14 days ago - 4 dependent packages - 1 dependent repositories - 2.16 thousand downloads last month - 282 stars on GitHub - 1 maintainer
kmcpy-victor 0.1.dev0
Kinetic Monte Carlo Simulation using Python (kMCpy)1 version - Latest release: 15 days ago - 1 maintainer
quacc 0.8.0
A platform to enable high-throughput, database-driven quantum chemistry and computational materia...56 versions - Latest release: 15 days ago - 1 dependent repositories - 802 downloads last month - 136 stars on GitHub - 1 maintainer
Top 5.5% on pypi.org
50 versions - Latest release: 16 days ago - 10 dependent packages - 2 dependent repositories - 5.85 thousand downloads last month - 31 stars on GitHub - 1 maintainer
pymatgen-analysis-defects 2024.5.11
Pymatgen extension for defects analysis50 versions - Latest release: 16 days ago - 10 dependent packages - 2 dependent repositories - 5.85 thousand downloads last month - 31 stars on GitHub - 1 maintainer
Top 8.5% on pypi.org
20 versions - Latest release: 16 days ago - 1 dependent package - 3 dependent repositories - 761 downloads last month - 130 stars on GitHub - 1 maintainer
pymatviz 0.8.2 💰
A toolkit for visualizations in materials informatics20 versions - Latest release: 16 days ago - 1 dependent package - 3 dependent repositories - 761 downloads last month - 130 stars on GitHub - 1 maintainer
Top 9.7% on pypi.org
11 versions - Latest release: 17 days ago - 2 dependent repositories - 208 downloads last month - 67 stars on GitHub - 1 maintainer
chemcoord 2.1.2
Python module for dealing with chemical coordinates.11 versions - Latest release: 17 days ago - 2 dependent repositories - 208 downloads last month - 67 stars on GitHub - 1 maintainer
chic-lib 0.1.14
Coarse-grainig hybrid and inorganic crystals (CHIC)13 versions - Latest release: 17 days ago - 458 downloads last month - 12 stars on GitHub - 1 maintainer
pqam-rmsadtandoc2023 0.1.5
PyQAlloy-compatible Model for RMSAD prediction based on Tandoc 2023 (https://doi.org/10.1038/s415...6 versions - Latest release: 18 days ago - 66 downloads last month - 1 stars on GitHub - 1 maintainer
Top 5.4% on pypi.org
28 versions - Latest release: 18 days ago - 9 dependent packages - 2 dependent repositories - 23.3 thousand downloads last month - 215 stars on GitHub - 1 maintainer
matgl 1.1.1
MatGL is a framework for graph deep learning for materials science.28 versions - Latest release: 18 days ago - 9 dependent packages - 2 dependent repositories - 23.3 thousand downloads last month - 215 stars on GitHub - 1 maintainer
apex-flow 1.2.1
Alloy Properties EXplorer using simulations11 versions - Latest release: 18 days ago - 192 downloads last month - 14 stars on GitHub - 1 maintainer
Top 6.6% on pypi.org
43 versions - Latest release: 18 days ago - 5 dependent packages - 6 dependent repositories - 2.71 thousand downloads last month - 121 stars on GitHub - 1 maintainer
xraylarch 0.9.77
Synchrotron X-ray data analysis in python43 versions - Latest release: 18 days ago - 5 dependent packages - 6 dependent repositories - 2.71 thousand downloads last month - 121 stars on GitHub - 1 maintainer
cryspr 0.0.2
Python implementation of crystal structure pre-relaxation and predcition (CrySPR).3 versions - Latest release: 19 days ago - 454 downloads last month - 0 stars on GitHub - 1 maintainer
modnet 0.4.4
MODNet, the Material Optimal Descriptor Network for materials properties prediction.23 versions - Latest release: 20 days ago - 1 dependent repositories - 134 downloads last month - 60 stars on GitHub - 2 maintainers
pymoxel 0.1.1
Package for parallel calculation of energy voxels.4 versions - Latest release: 20 days ago - 259 downloads last month - 0 stars on GitHub - 1 maintainer
pydefect 0.9.4
Integrated environment for first-principles point-defect calculations40 versions - Latest release: 20 days ago - 3 dependent packages - 1 dependent repositories - 1.64 thousand downloads last month - 40 stars on GitHub - 1 maintainer
Top 4.8% on pypi.org
65 versions - Latest release: 21 days ago - 8 dependent packages - 3 dependent repositories - 5.15 thousand downloads last month - 228 stars on GitHub - 1 maintainer
pyxtal 0.6.6
Python code for generation of crystal structures based on symmetry constraints.65 versions - Latest release: 21 days ago - 8 dependent packages - 3 dependent repositories - 5.15 thousand downloads last month - 228 stars on GitHub - 1 maintainer
Top 4.0% on pypi.org
102 versions - Latest release: 23 days ago - 14 dependent packages - 29 dependent repositories - 19.8 thousand downloads last month - 279 stars on GitHub - 1 maintainer
jarvis-tools 2024.4.30
jarvis-tools: an open-source software package for data-driven atomistic materials design. https:/...102 versions - Latest release: 23 days ago - 14 dependent packages - 29 dependent repositories - 19.8 thousand downloads last month - 279 stars on GitHub - 1 maintainer
Top 9.5% on pypi.org
106 versions - Latest release: 24 days ago - 8 dependent packages - 1 dependent repositories - 1.14 thousand downloads last month - 36 stars on GitHub - 5 maintainers
pyiron-atomistics 0.5.4
An interface to atomistic simulation codes including but not limited to GPAW, LAMMPS, S/Phi/nX an...106 versions - Latest release: 24 days ago - 8 dependent packages - 1 dependent repositories - 1.14 thousand downloads last month - 36 stars on GitHub - 5 maintainers
emmet-api 0.83.6
Emmet API Library325 versions - Latest release: 25 days ago - 1 dependent repositories - 1.99 thousand downloads last month - 47 stars on GitHub - 1 maintainer
emmet-builders 0.83.6
Builders for the Emmet Library392 versions - Latest release: 25 days ago - 1 dependent repositories - 3.23 thousand downloads last month - 47 stars on GitHub - 2 maintainers
Top 3.5% on pypi.org
396 versions - Latest release: 25 days ago - 13 dependent packages - 61 dependent repositories - 333 thousand downloads last month - 47 stars on GitHub - 2 maintainers
emmet-core 0.83.6
Core Emmet Library396 versions - Latest release: 25 days ago - 13 dependent packages - 61 dependent repositories - 333 thousand downloads last month - 47 stars on GitHub - 2 maintainers
xdatbus 0.2.10
A Python package for post-analysis of VASP AIMD data136 versions - Latest release: 25 days ago - 1 dependent package - 1 dependent repositories - 996 downloads last month - 3 stars on GitHub - 1 maintainer
Top 7.4% on pypi.org
24 versions - Latest release: 25 days ago - 1 dependent package - 3 dependent repositories - 1.34 thousand downloads last month - 63 stars on GitHub - 2 maintainers
lobsterpy 0.4.4
Package for automatic bonding analysis with Lobster/VASP24 versions - Latest release: 25 days ago - 1 dependent package - 3 dependent repositories - 1.34 thousand downloads last month - 63 stars on GitHub - 2 maintainers
pacman-charge 1.0.1
Partial Atomic Charges for Porous Materials based on Graph Convolutional Neural Network (PACMAN)9 versions - Latest release: 27 days ago - 1.32 thousand downloads last month - 4 stars on GitHub - 1 maintainer
oganesson 0.1.41
oganesson enables rapid AI workflows for material science and chemistry28 versions - Latest release: 28 days ago - 1 dependent package - 288 downloads last month - 6 stars on GitHub - 1 maintainer
pacmancharge 0.0.6 removed
Partial Atomic Charges for Porous Materials based on Graph Convolutional Neural Network (PACMAN)6 versions - Latest release: 28 days ago - 861 downloads last month - 2 stars on GitHub - 1 maintainer
Top 5.4% on pypi.org
14 versions - Latest release: about 1 month ago - 2 dependent packages - 21 dependent repositories - 2.4 thousand downloads last month - 87 stars on GitHub - 1 maintainer
robocrys 0.2.9
Automatic generation of crystal structure descriptions14 versions - Latest release: about 1 month ago - 2 dependent packages - 21 dependent repositories - 2.4 thousand downloads last month - 87 stars on GitHub - 1 maintainer
Top 7.9% on pypi.org
84 versions - Latest release: about 1 month ago - 7 dependent repositories - 851 downloads last month - 305 stars on GitHub - 2 maintainers
gt4sd 1.4.1
Generative Toolkit for Scientific Discovery (GT4SD).84 versions - Latest release: about 1 month ago - 7 dependent repositories - 851 downloads last month - 305 stars on GitHub - 2 maintainers
wpemphase 0.1.1 💰
Crystallographic Phase Identifier of Convolutional self-Attention Neural Network7 versions - Latest release: about 1 month ago - 275 downloads last month - 80 stars on GitHub - 1 maintainer
ions 0.3.3
A python library for studying percolation in solids20 versions - Latest release: about 1 month ago - 1 dependent package - 205 downloads last month - 1 stars on GitHub - 1 maintainer
streamlit-file-browser 3.2.22
12 versions - Latest release: about 1 month ago - 1 dependent repositories - 481 downloads last month - 1 maintainerdsenum 0.4.4
Derivative structure enumerator for multilattice5 versions - Latest release: about 1 month ago - 1 dependent repositories - 166 downloads last month - 10 stars on GitHub - 1 maintainer
aiida-vasp 3.1.1
AiiDA plugin for running VASP calculations and workflows.14 versions - Latest release: about 1 month ago - 3 dependent packages - 1 dependent repositories - 418 downloads last month - 44 stars on GitHub - 3 maintainers
pydmclab 1.3.0
Package to facilitate DFT calculations and analysis7 versions - Latest release: about 1 month ago - 165 downloads last month - 1 maintainer
Top 3.7% on pypi.org
77 versions - Latest release: about 1 month ago - 11 dependent packages - 23 dependent repositories - 13.2 thousand downloads last month - 128 stars on GitHub - 1 maintainer
custodian 2024.4.18
A simple JIT job management framework in Python.77 versions - Latest release: about 1 month ago - 11 dependent packages - 23 dependent repositories - 13.2 thousand downloads last month - 128 stars on GitHub - 1 maintainer
Top 9.9% on pypi.org
35 versions - Latest release: about 1 month ago - 1 dependent repositories - 825 downloads last month - 94 stars on GitHub - 1 maintainer
mastml 3.2.0
MAterials Simulation Toolkit - Machine Learning35 versions - Latest release: about 1 month ago - 1 dependent repositories - 825 downloads last month - 94 stars on GitHub - 1 maintainer
spin-phonon-suite 1.6.2
A package for performing spin-phonon coupling calculations with openMOLCAS, VASP, and Gaussian52 versions - Latest release: about 1 month ago - 554 downloads last month - 1 stars on GitLab.com - 5 maintainers
porran 0.0.8
PORous RANdom crystal structure generation8 versions - Latest release: about 2 months ago - 84 downloads last month - 0 stars on GitHub - 1 maintainer
molara 0.0.1
A visualisation tool for chemical structures.2 versions - Latest release: about 2 months ago - 196 downloads last month - 10 stars on GitHub - 1 maintainer
catflow 0.5.1
Analyzing tool for deep learning based chemical research.4 versions - Latest release: about 2 months ago - 65 downloads last month - 1 stars on GitHub - 1 maintainer
pyecif 0.1.2
ECIF file format tools for Python.4 versions - Latest release: about 2 months ago - 107 downloads last month - 0 stars on GitHub - 1 maintainer
Top 6.1% on pypi.org
161 versions - Latest release: about 2 months ago - 2 dependent packages - 16 dependent repositories - 1.37 thousand downloads last month - 34 stars on GitHub - 1 maintainer
mpcontribs-client 5.8.3
client library for MPContribs API161 versions - Latest release: about 2 months ago - 2 dependent packages - 16 dependent repositories - 1.37 thousand downloads last month - 34 stars on GitHub - 1 maintainer
Top 9.9% on pypi.org
17 versions - Latest release: about 2 months ago - 1 dependent package - 1 dependent repositories - 428 downloads last month - 279 stars on GitHub - 2 maintainers
dpgen 0.12.1
DP-GEN: The deep potential generator17 versions - Latest release: about 2 months ago - 1 dependent package - 1 dependent repositories - 428 downloads last month - 279 stars on GitHub - 2 maintainers
structuretoolkit 0.0.22
build, analyse and visualise atomistic structures for materials science23 versions - Latest release: about 2 months ago - 3 dependent packages - 523 downloads last month - 3 stars on GitHub - 2 maintainers
gemdat 1.2.1
Generalized Molecular Dynamics Analysis Tool9 versions - Latest release: about 2 months ago - 82 downloads last month - 18 stars on GitHub - 2 maintainers
sumo2 2.3.9
Heavy weight plotting tools for ab initio solid-state calculations3 versions - Latest release: about 2 months ago - 233 downloads last month - 175 stars on GitHub - 1 maintainer
spbnet 0.0.2
spbnet2 versions - Latest release: about 2 months ago - 116 downloads last month - 0 stars on GitHub - 1 maintainer
pysipfenn 0.16.0
Python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It o...14 versions - Latest release: about 2 months ago - 135 downloads last month - 16 stars on GitHub - 1 maintainer
Top 3.4% on pypi.org
44 versions - Latest release: about 2 months ago - 25 dependent packages - 12 dependent repositories - 21.8 thousand downloads last month - 183 stars on GitHub - 1 maintainer
dpdata 0.2.18
Manipulating data formats of DeePMD-kit, VASP, QE, PWmat, and LAMMPS, etc.44 versions - Latest release: about 2 months ago - 25 dependent packages - 12 dependent repositories - 21.8 thousand downloads last month - 183 stars on GitHub - 1 maintainer
transfernet 0.4.2
Deep learning transfer learning.42 versions - Latest release: about 2 months ago - 1 dependent package - 235 downloads last month - 1 stars on GitHub - 2 maintainers
core-mof 2019.1
CoRE MOF database as a Python package2 versions - Latest release: about 2 months ago - 18 downloads last month - 3 stars on GitHub - 1 maintainer
atomate2-turbomole 0.1.1
The atomate2-turbomole package is a workflow package for Turbomole2 versions - Latest release: about 2 months ago - 32 downloads last month - 4 stars on GitHub - 1 maintainer
Top 5.0% on pypi.org
102 versions - Latest release: about 2 months ago - 2 dependent packages - 13 dependent repositories - 4.2 thousand downloads last month - 58 stars on GitHub - 5 maintainers
optimade 1.0.4
Tools for implementing and consuming OPTIMADE APIs.102 versions - Latest release: about 2 months ago - 2 dependent packages - 13 dependent repositories - 4.2 thousand downloads last month - 58 stars on GitHub - 5 maintainers
pydefect-2d 0.1.0
Package for correcting defect formation energies and eigenvalues in two-dimensional materials1 version - Latest release: 2 months ago - 84 downloads last month - 4 stars on GitHub - 1 maintainer
moftransformer 2.1.5
moftransformer15 versions - Latest release: 2 months ago - 1 dependent package - 1 dependent repositories - 257 downloads last month - 74 stars on GitHub - 1 maintainer
Top 2.7% on pypi.org
70 versions - Latest release: 2 months ago - 19 dependent packages - 66 dependent repositories - 11.5 thousand downloads last month - 437 stars on GitHub - 2 maintainers
matminer 0.9.2
matminer is a library that contains tools for data mining in Materials Science70 versions - Latest release: 2 months ago - 19 dependent packages - 66 dependent repositories - 11.5 thousand downloads last month - 437 stars on GitHub - 2 maintainers
turbomoleio 1.5.0
Turbomoleio is a python package containing a set of tools for the generation of inputs and parsin...8 versions - Latest release: 2 months ago - 1 dependent package - 1 dependent repositories - 109 downloads last month - 17 stars on GitHub - 1 maintainer
vise 0.9.0
Package for handling io of vasp package in kumagai group at IMR, Tohoku university51 versions - Latest release: 2 months ago - 2 dependent packages - 1 dependent repositories - 1.84 thousand downloads last month - 17 stars on GitHub - 1 maintainer
ogreinterface 1.2.12
A Python library used to generate and optimize epitaxial inorganic interface structures.63 versions - Latest release: 2 months ago - 494 downloads last month - 0 stars on GitHub - 1 maintainer
gcncharge 1.1.1 removed
A partial atomic charge of nanoporous materials predicter2 versions - Latest release: 2 months ago - 484 downloads last month - 2 stars on GitHub - 1 maintainer
Top 6.3% on pypi.org
82 versions - Latest release: 2 months ago - 1 dependent package - 2 dependent repositories - 1.78 thousand downloads last month - 189 stars on GitHub - 3 maintainers
py4dstem 0.14.14
An open source python package for processing and analysis of 4D STEM data.82 versions - Latest release: 2 months ago - 1 dependent package - 2 dependent repositories - 1.78 thousand downloads last month - 189 stars on GitHub - 3 maintainers
composition-vectorizer 0.1.2
Converts string composition to numpy arrays10 versions - Latest release: 2 months ago - 27 downloads last month - 1 maintainer
matbench-genmetrics 0.6.5
Generative materials benchmarking metrics, inspired by CDVAE.14 versions - Latest release: 2 months ago - 145 downloads last month - 28 stars on GitHub - 1 maintainer
octadist 3.1.0
OctaDist: A tool for calculating distortion parameters in molecule.10 versions - Latest release: 2 months ago - 1 dependent repositories - 236 downloads last month - 15 stars on GitHub - 1 maintainer
pyeql 1.0.0
Python tools for solution chemistry29 versions - Latest release: 2 months ago - 1 dependent repositories - 403 downloads last month - 58 stars on GitHub - 1 maintainer
average-minimum-distance 1.5.3
Descriptors of crystals based on geometry (isometry invariants).31 versions - Latest release: 2 months ago - 1 dependent package - 1 dependent repositories - 227 downloads last month - 18 stars on GitHub - 1 maintainer
Top 1.4% on pypi.org
163 versions - Latest release: 2 months ago - 19 dependent packages - 54 dependent repositories - 52.4 thousand downloads last month - 104 stars on GitHub - 2 maintainers
mp-api 0.41.2
API Client for the Materials Project163 versions - Latest release: 2 months ago - 19 dependent packages - 54 dependent repositories - 52.4 thousand downloads last month - 104 stars on GitHub - 2 maintainers
aimsgb 1.1.1
aimsgb is a python library for generatng the atomic coordinates of periodic grain boundaries.Copy...10 versions - Latest release: 2 months ago - 2 dependent packages - 1 dependent repositories - 133 downloads last month - 2 maintainers
pylattica 0.1.3
pylattica is a package for fast prototyping of lattice models for chemistry and materials science4 versions - Latest release: 2 months ago - 26 downloads last month - 8 stars on GitHub - 1 maintainer
comgen 0.0.21
explore chemical compositions19 versions - Latest release: 3 months ago - 67 downloads last month - 1 maintainer
Top 7.8% on pypi.org
12 versions - Latest release: 3 months ago - 8 dependent packages - 2 dependent repositories - 24.2 thousand downloads last month - 198 stars on GitHub - 1 maintainer
chgnet 0.3.5
Pretrained Universal Neural Network Potential for Charge-informed Atomistic Modeling12 versions - Latest release: 3 months ago - 8 dependent packages - 2 dependent repositories - 24.2 thousand downloads last month - 198 stars on GitHub - 1 maintainer
nonrad 1.2.0
Implementation for computing nonradiative recombination rates in semiconductors7 versions - Latest release: 3 months ago - 1 dependent package - 1 dependent repositories - 84 downloads last month - 38 stars on GitHub - 1 maintainer
polycleaver 0.0.8
Package for the generation of non-polar and stoichiometric surfaces from ionic structures.8 versions - Latest release: 3 months ago - 79 downloads last month - 1 maintainer
vasp-suite 1.12.3
A package for creating and handling input files for vasp61 versions - Latest release: 3 months ago - 583 downloads last month - 1 maintainer
pycofbuilder 0.0.8
A package for Covalent Organic Frameworks sturcture creation based on the reticular approach.12 versions - Latest release: 3 months ago - 65 downloads last month - 31 stars on GitHub - 1 maintainer
reaction-network 8.3.0
Reaction-network is a Python package for synthesis planning and predicting chemical reaction path...28 versions - Latest release: 3 months ago - 2 dependent repositories - 376 downloads last month - 69 stars on GitHub - 2 maintainers
aim2dat 0.1.0
Automated Ab-Initio Materials Modeling and Data Analysis Toolkit: Python library for pre-, post-p...1 version - Latest release: 3 months ago - 29 downloads last month - 3 stars on GitHub - 1 maintainer
fplore 0.6
FPLO run evaluation9 versions - Latest release: 3 months ago - 1 dependent repositories - 274 downloads last month - 1 stars on GitHub - 1 maintainer
Top 6.2% on pypi.org
15 versions - Latest release: 3 months ago - 3 dependent packages - 3 dependent repositories - 1.51 thousand downloads last month - 107 stars on GitHub - 1 maintainer
abipy 0.9.7
Python package to automate ABINIT calculations and analyze the results.15 versions - Latest release: 3 months ago - 3 dependent packages - 3 dependent repositories - 1.51 thousand downloads last month - 107 stars on GitHub - 1 maintainer
Top 7.0% on pypi.org
15 versions - Latest release: 3 months ago - 2 dependent packages - 2 dependent repositories - 735 downloads last month - 124 stars on GitHub - 1 maintainer
atomate2 0.1.14
atomate2 is a library of materials science workflows15 versions - Latest release: 3 months ago - 2 dependent packages - 2 dependent repositories - 735 downloads last month - 124 stars on GitHub - 1 maintainer
kgcnn 4.0.1
General Base Layers for Graph Convolutions with Keras26 versions - Latest release: 3 months ago - 1 dependent package - 1 dependent repositories - 392 downloads last month - 96 stars on GitHub - 1 maintainer
raspa-ase 0.0.1
An ASE calculator for the RASPA molecular simulation package.1 version - Latest release: 3 months ago - 13 downloads last month - 5 stars on GitHub - 1 maintainer
atom2vec 1.1.0
A python implement of Atom2Vec: a simple way to describe atoms for machine learning2 versions - Latest release: 3 months ago - 1 dependent repositories - 31 downloads last month - 29 stars on GitHub - 1 maintainer
mp-pyrho 0.4.4
Tools for re-griding periodic volumetric quantum chemistry data for machine-learning purposes.22 versions - Latest release: 3 months ago - 3 dependent packages - 1 dependent repositories - 4.31 thousand downloads last month - 34 stars on GitHub - 1 maintainer
pqam-dparamhu2021 0.1.12
PyQAlloy-compatible Model for D Parameter prediction based on Hu 2021 (10.1016/j.actamat.2021.116...13 versions - Latest release: 3 months ago - 105 downloads last month - 2 stars on GitHub - 1 maintainer
ccs-fit 0.22.5
Fitting tools for repulsive two body interactions using curvature constrained splines.69 versions - Latest release: 3 months ago - 465 downloads last month - 7 stars on GitHub - 2 maintainers
auglichem 0.1.9
Data augmentation of molecules and crystals.10 versions - Latest release: 3 months ago - 1 dependent repositories - 58 downloads last month - 22 stars on GitHub - 1 maintainer
kinisi 1.0.0
Efficient estimation of diffusion processes from molecular dynamics.38 versions - Latest release: 3 months ago - 1 dependent repositories - 284 downloads last month - 37 stars on GitHub - 2 maintainers