69 dependents
| Package | Description | Downloads/month |
|---|---|---|
| Be a master builder of databases of material properties. Avoid the Kragle. | 888K | |
| API Client for the Materials Project | 866K | |
| Building blocks for scientific data pipelines | 745K | |
| Data mining for materials science | 679K | |
| jobflow is a library for writing computational workflows. | 628K | |
| Pymatgen Core Modules | 436K | |
| quacc is a flexible platform for computational materials science and quantum che... | 432K | |
| Be a master builder of databases of material properties. Avoid the Kragle. | 355K | |
| FAIR Chemistry's library of machine learning methods for chemistry | 272K | |
| The Fireworks Workflow Management Repo. | 185K | |
| Automatic generation of crystal structure descriptions. | 137K | |
| A Python package for manipulating atomistic data of software in computational sc... | 90K | |
| A simple, robust and flexible just-in-time job management framework in Python. | 72K | |
| atomate2 is a library of computational materials science workflows | 61K | |
| Simons Stellarator Optimizer Code | 29K | |
| Light weight parsers and writers for CASTEP input files. | 25K | |
| Core components of the pyiron integrated development environment (IDE) for compu... | 16K | |
| Python library for point-defect calculations in non-metallic solids based on fir... | 11K | |
| Defect structure-searching employing chemically-guided bond distortions | 10K | |
| Python SDK for Atomscale. | 6K | |
| Statistical Mechanics on Lattices | 6K | |
| A Python library for solution chemistry | 4K | |
| An FHI-aims official Python package | 4K | |
| A tool to get symmetry proberties of ab-initio wavefunctions, irreduible represe... | 4K | |
| cp2k postprocessing tools | 3K | |
| Open-source library for analyzing the results produced by ABINIT | 3K | |
| KIM-based Learning-Integrated Fitting Framework for interatomic potentials. | 3K | |
| Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025] | 3K | |
| Battery evaluation and early prediction | 3K | |
| Machine-learning accelerated Atomic Computational Environment for automated Rese... | 3K | |
| Electronic transport properties from first-principles calculations | 2K | |
| jobflow-remote is a Python package to run jobflow workflows on remote resources. | 2K | |
| Band structure unfolding made easy! | 2K | |
| Fermi surface generation, analysis and visualisation. | 1K | |
| Python utilities for working with VASP inputs and outputs | 1K | |
| DP-GEN: The deep potential generator | 981 | |
| Tools for analysing molecular dynamics trajectories based on site occupations | 901 | |
| Quantum Espresso automation tool | 867 | |
| A python package for fast building amorphous solids and liquid mixtures from @ma... | 768 | |
| A one-stop-shop for computational spectroscopy | 704 | |
| A modification to the Custodian class in custodian (github.com/materialsproject/... | 665 | |
| A library for analysis of coordination polyhedra from molecular dynamics traject... | 661 | |
| Yambopy: a pre/post-processing tool for Yambo | 428 | |
| Official implementation of MatterGen -- a generative model for inorganic materia... | 425 | |
| Implementation for computing nonradiative recombination rates in semiconductors | 416 | |
| A simple framework for prototyping lattice evolution simulations e.g. cellular a... | 384 | |
| Crystal structure Analysis by Voronoi Decomposition | 377 | |
| PyExafs is designed to facilitate the automated quality assessment of X-ray Abso... | 369 | |
| A Python library for solution chemistry | 349 | |
| Turbomoleio is a python package containing a set of tools for the generation of ... | 316 |
