312 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 | |
| Data mining for materials science | 679K | |
| Comprehensive input/output validator. Made with the purpose of ensuring VASP cal... | 634K | |
| A code to generate atomic structure with symmetry | 614K | |
| Tools for re-griding periodic volumetric quantum chemistry data for machine-lear... | 596K | |
| Reaction Network is a Python package for predicting likely inorganic chemical re... | 582K | |
| Defect analysis modules for pymatgen | 528K | |
| pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain u... | 519K | |
| quacc is a flexible platform for computational materials science and quantum che... | 432K | |
| pytorch implementation of dftd2 & dftd3 | 423K | |
| MatterSim: A deep learning atomistic model across elements, temperatures and pre... | 418K | |
| Be a master builder of databases of material properties. Avoid the Kragle. | 355K | |
| This add-on to pymatgen provides tools for analyzing diffusion in materials. | 292K | |
| Heavyweight plotting tools for ab initio calculations | 284K | |
| Package to perform automatic bonding analysis with the program Lobster in the fi... | 283K | |
| Automatic generation of crystal structure descriptions. | 137K | |
| DARA: Data-driven Automated Rietveld Analysis for powder XRD phase search and re... | 100K | |
| Differentiable, Hardware Accelerated, Molecular Dynamics | 95K | |
| Crystal Toolkit is a framework for building web apps for materials science and i... | 62K | |
| atomate2 is a library of computational materials science workflows | 61K | |
| Python package to aid materials design and informatics | 46K | |
| Pretrained universal neural network potential for charge-informed atomistic mod... | 45K | |
| A toolkit for visualizations in materials informatics. | 41K | |
| An evaluation framework for machine learning models simulating high-throughput m... | 32K | |
| diffusion models for material generation | 14K | |
| Platform for materials scientists to contribute and disseminate their materials ... | 13K | |
| TUI tool for rapid crystal structure prediction using MLIPs | 12K | |
| Python library for point-defect calculations in non-metallic solids based on fir... | 11K | |
| doped is a Python software for the generation, pre-/post-processing and analysis... | 11K | |
| Defect structure-searching employing chemically-guided bond distortions | 10K | |
| Calculate XRD patterns based on XRDCalculator in pymatgen, but using Rust for ce... | 10K | |
| Example usage of Exabyte.io platform through its RESTful API: programmatically c... | 10K | |
| Tools for machine learnt interatomic potentials | 9K | |
| convert CIF data to inputs for XAS calculations with Feff, FDMNES, etc | 7K | |
| Collection of routines for modelling the energy transfer processes in lanthanide... | 6K | |
| Statistical Mechanics on Lattices | 6K | |
| The SAMBA code is an open-source, high-throughput Python workflow for generating... | 6K | |
| A Python library for solution chemistry | 4K | |
| A comprehensive Python toolbox for physical chemistry, cheminformatics and AI ap... | 4K | |
| Package for creating and optimizing lattice matched and domain matched epitaxial... | 4K | |
| The NOvel MAterials Discovery (NOMAD) Python package | 4K | |
| IRSSG is an open-source toolkit for identifying spin space groups and computing ... | 4K | |
| EXcellent PRoperty Extractor and Serializer. | 4K | |
| Calculators for materials properties from the potential energy surface. | 3K | |
| Open-source library for analyzing the results produced by ABINIT | 3K | |
| Workflows for atomistic modeling of oxide glasses | 3K | |
| 3D drawing tool for molecules and crystals based on PyVista and Qt. | 3K | |
| Atomic Environment for Global OptimizatioN | 3K | |
| MAterials Simulation Toolkit for Machine Learning (MAST-ML) | 3K |
