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An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations
GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner
A powerful tool for creating fine-tuning datasets for LLM
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
Zotero is a free, easy-to-use tool to help you collect, organize, annotate, cite, and share your research sources.
基于Django+LayUI+HBase的文献数据挖掘系统的实现
WebGL accelerated JavaScript molecular graphics library
deepmodeling / dflow
Forked from dptech-corp/dflowDflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows as the workflow engine.
Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics
Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow
Molecular dynamics simulation of liquid cristals in C++ using CUDA.
Computational tools for light-matter interaction including a whole zoo of nonlinear spectroscopic signals; nonadiabatic molecular dynamics, periodically driven quantum systems, quantum dynamics of …
Quantum dot rate equation simulation, including in-homogeneous broadening.
Python library to compute different properties of tight binding models
Fork of GNU Archimedes to add support for III-Nitride materials (GaN, AlN, and AlGaN)
Python package to simulate differential absorption spectra of crystals from first principles
Official implementation of DeepDFT model
Small program to solve Judd-Ofelt problems
Python calculator for the Wigner D matrices, Clebsch-Gordan coefficients, hydrogen atoms, and irreducible representations of the Lorentz group
小型金融知识图谱构建流程（neo4j / python / cypher / KG）
ab-initio nonadiabatic molecular dynamics program