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Starred repositories

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Checkpoint the state of Python programs using Pythonic setjmp and longjmp

Python 67 9 Updated Jan 5, 2021

Cleaner and Formatter for BibTeX files

TeX 920 71 Updated Feb 25, 2025

A tool for fixing a BibTeX reference list using DBLP API

Python 59 5 Updated Feb 13, 2024

A curated list of Python packages related to chemistry

1,185 218 Updated Oct 8, 2024

Sparse multi-dimensional arrays for the PyData ecosystem

Python 616 132 Updated Feb 24, 2025

OpenMP for Python in Numba

Shell 92 15 Updated Feb 3, 2025

Python interface to Graphviz's Dot language

Python 943 161 Updated Feb 23, 2025
C++ 18 9 Updated Jun 2, 2024

This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.

Jupyter Notebook 28 10 Updated Jan 2, 2025

SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.

Python 150 24 Updated Feb 2, 2025

AI绘画资料合集(包含国内外可使用平台、使用教程、参数教程、部署教程、业界新闻等等) Stable diffusion、AnimateDiff、Stable Cascade 、Stable SDXL Turbo

11,418 942 Updated Aug 14, 2024

Anharmonic Lattice Dynamics

Python 127 25 Updated Feb 25, 2025

odML libraries

Python 24 30 Updated Dec 15, 2023

A computer algebra system written in pure Python

Python 13,345 4,579 Updated Feb 27, 2025

为GPT/GLM等LLM大语言模型提供实用化交互接口,特别优化论文阅读/润色/写作体验,模块化设计,支持自定义快捷按钮&函数插件,支持Python和C++等项目剖析&自译解功能,PDF/LaTex论文翻译&总结功能,支持并行问询多种LLM模型,支持chatglm3等本地模型。接入通义千问, deepseekcoder, 讯飞星火, 文心一言, llama2, rwkv, claude2, m…

Python 67,717 8,303 Updated Feb 21, 2025

选不同主元的高斯消元

Python 5 Updated Dec 3, 2019

Scipy sparse matrix in HDF5

Python 46 8 Updated Sep 2, 2020

A regression solver for high dimensional penalized linear, quantile and logistic regression models'

Python 84 18 Updated Oct 1, 2024

This is a modification of Scikit-Learn's LASSO for Adaptive LASSO to use for feature selection.

Python 11 2 Updated Mar 30, 2020

Line-by-line profiling for Python

Python 2,871 125 Updated Jan 30, 2025

A modular framework for neural networks with Euclidean symmetry

Python 1,035 149 Updated Feb 2, 2025

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

Python 632 248 Updated Feb 25, 2025

Geometry optimization code that includes the TRIC coordinate system

Python 171 71 Updated Jan 30, 2025

Molecular structure optimizer

Python 115 22 Updated Dec 17, 2022

Python module for quantum chemistry

Python 1,310 604 Updated Feb 24, 2025

Graph deep learning library for materials

Python 309 69 Updated Feb 27, 2025

Functional programming for modern Fortran

Fortran 423 39 Updated Feb 13, 2023

This repository provides a Matlab implementation of the ADMM-based solvers for L1-L1 and L1-L2 minimization.

MATLAB 17 5 Updated Jul 30, 2018

The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).

Jupyter Notebook 59 22 Updated Nov 20, 2024

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

Python 414 90 Updated Sep 3, 2024
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