80 dependents
| Package | Description | Downloads/month |
|---|---|---|
| Parsers and algorithms for computational chemistry logfiles | 306K | |
| A suite of tools for working with training datasets for interatomic potentials | 82K | |
| AqEquil is a Python package that interfaces with aqueous speciation software EQ3... | 11K | |
| PCDS Calculation Routines | 9K | |
| The Advanced Text Operations for scieNtific python (ATON) provides powerful and ... | 7K | |
| 1-D reflectometry fitting | 7K | |
| Hierarchical material library for CAD applications with build123d integration | 5K | |
| Neutral EXosphere and CLoud Model | 5K | |
| A set of tools for getting the most from your geochemical data. | 4K | |
| A fast line-by-line code for high-resolution infrared molecular spectra | 4K | |
| Resonance Imaging | 3K | |
| A Python package for MD simulations and analysis of biomolecules | 3K | |
| Object-oriented python wrapper for the VIPhreeqc module | 2K | |
| X-ray diffraction data analysis for high pressure and high temperature experimen... | 2K | |
| For managing multi-dimensional mass-composition datasets, supporting weighted ma... | 2K | |
| Computational Chemistry Input Generator | 2K | |
| Materials that are dependent on conditions | 2K | |
| QRotor | 2K | |
| Create an arbitrary parametric tokamak neutron source | 1K | |
| Experimental design in neutron reflectometry using the Fisher information. | 1K | |
| High-performance open-source deep-learning framework for exploring, building and... | 1K | |
| Structure factor and X-ray scattering from radial distribution functions | 1K | |
| Integrated DiagnostiC Analysis | 1K | |
| Tools for the geometallurgist | 1K | |
| datalab is a place to store experimental data and the connections between them. | 1K | |
| Functions for analysis of high resolution electron microscopy and spectroscopy d... | 939 | |
| Python toolkit for processing and analyzing Polarized Resonant Reflectivity Data... | 930 | |
| Multiobjective forcefield optimization for Molecular Dynamics | 900 | |
| XENON Framework for Unified Simulations of Events | 872 | |
| Core library for Digichem | 857 | |
| Computational chemistry general purpose transition state builder and ensemble op... | 837 | |
| Calculable R-matrix solver for quantum scattering using just-in-time compilation... | 764 | |
| A toolkit of geometry and physics formulas | 655 | |
| API for FAIRMD Lipids Databank (formerly NMRlipids Databank) | 642 | |
| Visualization and computation of various chemical properties from DFT softwares.... | 618 | |
| Crystallography in EasyScience | 609 | |
| A set of tools for loading and visualizing the NIST ASD. | 566 | |
| common useful tools for computational chemistry | 552 | |
| AiiDA Plugin for ORCA | 543 | |
| Hardware interfacing code for the Autonomous Formulation Lab | 542 | |
| Python library to run and analyse gyrokinetics simulations | 501 | |
| Code for the SasView application. | 477 | |
| Differentiable COSMO-Type Activity Coefficient Layer | 469 | |
| Read lammps dump trajectory | 431 | |
| A fragment-based molecular assembly toolkit | 431 | |
| Consolidated aircraft recipes in Python. | 397 | |
| Generate cache assets from MetaNetX content. | 378 | |
| A lightweight interface to grab and organize differential cross sections from EX... | 369 | |
| Data slurper for getting stuff from Earthchem services | 327 | |
| Useful utilities to use Gaussian09/16 software | 323 |
