58 dependents
| Package | Description | Downloads/month |
|---|---|---|
| A deep learning package for many-body potential energy representation and molecu... | 15K | |
| pyiron_atomistics - an integrated development environment (IDE) for atomistic si... | 9K | |
| A comprehensive Python toolbox for physical chemistry, cheminformatics and AI ap... | 4K | |
| ECLIPSE: Emission Calculation and Line Prediction for SOLAR-C EUVST | 3K | |
| Post-processing toolkit for electronic structure calculations | 3K | |
| A Python library and command line interface for automated free energy calculatio... | 3K | |
| A Python package for analyzing timsTOF ion mobility spectrometry data, including... | 2K | |
| This repository contains functions to be used with CRYSTAL. | 2K | |
| Deep and Machine Learning for Microscopy | 2K | |
| Python framework for the CRYSTAL code. | 2K | |
| Wrapper/calculator for SPRKKR to be used within ASE (Atomic Simulation Environme... | 1K | |
| XRayLabTool is a Python package that provides functions to calculate X-ray optic... | 1K | |
| Collection of useful python functions | 1K | |
| Electron optics simulation and design | 1K | |
| A Python Package used for CoRE MOF Database | 1K | |
| DELFIN is a modular computational chemistry platform that automates end-to-end m... | 1K | |
| Explore your X-Ray Fluorescence spectral images | 937 | |
| jaxspec is a bayesian spectral fitting library for X-ray astronomy. | 844 | |
| atomRDF is a python tool for ontology-based creation, manipulation, and querying... | 807 | |
| Graph-like chemical and geometric descriptor toolkit for studying materials with... | 781 | |
| BeamLine Instrumentation Support Software | 768 | |
| PyTorch implementation for FAENet from 'FAENet: Frame Averaging Equivariant GNN ... | 741 | |
| validate molecular structure models | 739 | |
| Derivative coupling calculation | 730 | |
| 683 | ||
| Library to calculate optical emission spectra from atoms as well as line shapes. | 668 | |
| Python-based average-atom code for simulations of high energy density phenomena ... | 600 | |
| Python wrapper for MOOG | 596 | |
| ASCII art generator for science-themed visuals | 514 | |
| Toolkit for concretely describing non-canonical DNA, RNA, and proteins | 513 | |
| Center Of Mass - Principle Axes Calculator | 512 | |
| A generative AI framework for 3D molecular generation and data-driven molecular ... | 510 | |
| . | 503 | |
| Simulating XRF spectra to better understand them | 498 | |
| Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecula... | 497 | |
| A deep learning package for many-body potential energy representation and molecu... | 486 | |
| A continuous action space tree search for inverse design (CASTING) | 462 | |
| "PropertyExtract -- LLM-based model to extract material property from unstructur... | 449 | |
| DeepH-dock seamlessly integrates deep learning with first-principles calculation... | 406 | |
| Python Tool for APT Mass Statistics | 346 | |
| neural force field learning toolkit | 340 | |
| Backscattering simulation | 334 | |
| Useful utilities to use Gaussian09/16 software | 315 | |
| Materials Learning Algorithms. A framework for machine learning materials proper... | 287 | |
| Towards automating Kendrick mass plots | 286 | |
| Automatic basis set optimization for quantum chemistry | 210 | |
| a python package for the determination of optimal internal coordinate systems fo... | 193 | |
| Basic Kinetic | 177 | |
| Formula-based calculator for alloy properties | 172 | |
| Automated VASP Program with Pymatgen and Aflow | 141 |
