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Quantum-Accelerators
quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

432K 257 70
materialsproject
atomate2

atomate2 is a library of computational materials science workflows

61K 298 143
tobiaswuerth
py-sharedmemory

Optimized Python IPC: Uses shared memory to bypass multiprocessing queue I/O bottlenecks, ideal for large data (1MB+) in scientific computing, RL, etc. Reduces system load and improves latency

11K 3 0
andrewtarzia
spindry

Low-cost host-guest conformer generation

5K 1 0
andrewtarzia
mchammer

Implementation of cheap Monte Carlo optimisation of bonds in molecules

5K 12 1
JuDFTteam
masci-tools

Post-processing toolkit for electronic structure calculations

3K 18 11
JuDFTteam
aiida-kkr

AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.

2K 16 10
JuDFTteam
aiida-fleur

AiiDA Plugin for running the FLEUR code and its input generator. Also includes high-level workchains and utilities

1K 15 8
salesforce
rl-warp-drive

Extremely Fast End-to-End Deep Multi-Agent Reinforcement Learning Framework on a GPU (JMLR 2022)

1K 504 83
ZELLMECHANIK-DRESDEN
shapeout

Shape-Out has been superseded by Shape-Out 2.

883 5 5
chiang-yuan
muse-xtal

A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning interatomic potentials

768 10 0
FMInference
flexgen

Running large language models on a single GPU for throughput-oriented scenarios.

678 9K 591
aminnaghdloo
annotate-ez

High-throughput curation and visualization of large-scale single-cell microscopy images, in a lightweight GUI.

593 1 0
fengxuyy
quasar-core

QUASAR: Quantum Universal Autonomous System for Atomistic Research

572 12 0
bobleesj
cifkit

High-throughput .cif analysis made easy. DOI: https://doi.org/10.21105/joss.07205

362 5 2
scbirlab
hts-tools

Parsing and analysing platereader absorbance and fluorescence data.

320 0 1
fgcz
pyfgcz

Move and Convert Mass Spectrometry Data using BioBeamer and FCC

197 2 1
ale94mleon
bindflow

A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS

193 155 17
andrewtarzia
poremapper

cavity shape and size mapping by growing a guest inside a host

193 9 1
andrewtarzia
mol-ellipsize

Ellipsoid fitting over conformer ensembles for calculating size.

130 16 0
bytedance
shadowkv

shadow kv cache

67 294 21
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