134 dependents
| Package | Description | Downloads/month |
|---|---|---|
| A module to obtain and visualize k-vector coefficients and obtain band paths in ... | 663K | |
| A code to generate atomic structure with symmetry | 614K | |
| Phonon code | 579K | |
| Generate symmetrized force constants | 448K | |
| Pymatgen Core Modules | 436K | |
| A simulation package of phonon-phonon interaction related properties | 423K | |
| CLuster Expansion in Atomistic Simulation Environment | 358K | |
| Heavyweight plotting tools for ab initio calculations | 284K | |
| Automatic generation of crystal structure descriptions. | 137K | |
| DARA: Data-driven Automated Rietveld Analysis for powder XRD phase search and re... | 100K | |
| A Pythonic approach to cluster expansions | 85K | |
| Python package to aid materials design and informatics | 46K | |
| MatID is a Python package for identifying and analyzing atomistic systems based ... | 26K | |
| Euphonic is a Python package for efficient simulation of phonon bandstructures, ... | 17K | |
| High-order force constants for the masses | 12K | |
| TUI tool for rapid crystal structure prediction using MLIPs | 12K | |
| Atomistic Line Graph Neural Networks https://atomgptlab.github.io/alignn/ https... | 11K | |
| Tools for machine learnt interatomic potentials | 9K | |
| pyiron_atomistics - an integrated development environment (IDE) for atomistic si... | 9K | |
| 7K | ||
| A Python library for electronic structure pre/post-processing | 7K | |
| Data structures, algorithms, and parsing for crystallography | 7K | |
| Diffraction data reduction for the European Spallation Source | 6K | |
| CASM configuration comparison and enumeration | 5K | |
| Reusable widgets for AiiDAlab applications | 5K | |
| A high-dimensional evolutionary structure explorer library | 5K | |
| TEM data quantification library through a model-based approach | 4K | |
| Collection of Python tools for quantum many-body simulation using Green Software... | 4K | |
| ⚗️ matador is an aggregator, manipulator and runner of first-principles calculat... | 4K | |
| Interfaces for atomistic simulation codes and workflows | 4K | |
| A module for ASE for elastic constants calculation. | 4K | |
| IRSSG is an open-source toolkit for identifying spin space groups and computing ... | 4K | |
| A modular multi-objective genetic algorithm framework for atomistic structure ex... | 4K | |
| A tool to get symmetry proberties of ab-initio wavefunctions, irreduible represe... | 4K | |
| Open-source library for analyzing the results produced by ABINIT | 3K | |
| band-structure interpolator and transport coefficient calculator | 3K | |
| Post-processing toolkit for electronic structure calculations | 3K | |
| Spin space group (SSG) symmetry analysis toolkit for magnetic materials. Automat... | 3K | |
| KIMTestDriver and CrystalGenomeTestDriver classes for creating OpenKIM Test Driv... | 3K | |
| A package for performing spin-phonon coupling calculations with openMOLCAS, VASP... | 2K | |
| Electronic transport properties from first-principles calculations | 2K | |
| X-ray diffraction data analysis for high pressure and high temperature experimen... | 2K | |
| SUrface Science MOdeling and Simulation Toolkit | 2K | |
| A plugin to AiiDA for running simulations with VASP | 2K | |
| Yet another Ab Initio Visualizer... | 2K | |
| Surface construction and surface reaction sampling tools. | 2K | |
| On-the-fly generator of space-group irreducible representations | 2K | |
| A package for creating and handling input files for vasp | 2K | |
| Band structure unfolding made easy! | 2K | |
| SOVA (Structural Order Visualization and Analysis) with python | 2K |
