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整理开源的中文大语言模型，以规模较小、可私有化部署、训练成本较低的模型为主，包括底座模型，垂直领域微调及应用，数据集与教程等。
A set of tools for getting the most from your geochemical data.
Code for reviewers
Reaktoro's documentation using Jupyter Book
a unified framework for modeling chemically reactive systems
High-Performance Symbolic Regression in Python and Julia
Distributed High-Performance Symbolic Regression in Julia
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
A framework for performing active learning for training machine-learned interatomic potentials.
A Python library and command line interface for automated free energy calculations
pyiron - an integrated development environment (IDE) for computational materials science.
A unified framework for machine learning collective variables for enhanced sampling simulations
PabloPiaggi / plumed2
Forked from plumed/plumed2Development version of plumed 2
Public development project of the LAMMPS MD software package
Supporting material for the paper "Data driven collective variables for enhanced sampling"
Collective variables library for molecular simulation and analysis programs
Predict RDF distribution from a single molecular configuration dumped from MD trajectory
Python library for analysis of time series data including dimensionality reduction, clustering, and Markov model estimation
Deep Graph Infomax (https://arxiv.org/abs/1809.10341)
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…
Semiempirical Extended Tight-Binding Program Package
Quick Uncertainty and Entropy via STructural Similarity
A package to calculate typical pair correlations, such as Percus-Yevick, and to calculate specific particle configurations from a given pair correlation.
An open library for the analysis of molecular dynamics trajectories