DeepModeling

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

jax-fem

Differentiable Finite Element Method with JAX

dpgen

The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field

dpdata

A Python package for manipulating atomistic data of software in computational science

abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

DMFF

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

reacnetgenerator

an automatic reaction network generator for reactive molecular dynamics simulation

DeePTB

DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.

dflow

Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows as the workflow engine.

AI4S-agent-tools

Collecting a variety of Agent-Ready tool modules

dpdispatcher

generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish

deepmd-gnn

DeePMD-kit plugin for various graph neural network models

dpgen2

2nd generation of the Deep Potential GENerator

dpti

A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

build-your-agent

An open project initiated by the DeepModeling community focused on constructing intelligent agents for scientific research. It is committed to assembling a reusable and extensible set of Agent-Ready tools, promoting the development and practical deployment of research agents through open collaboration.

unimol_tools

unimol_tools: a easy-use & auto-ml molecule property prediction tool

ABACUS-agent-tools

MCP tools to connect LLMs and ABACUS jobs

AIS-Square

dftio

dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning models.

GPUMD

Graphics Processing Units Molecular Dynamics

dpgui

A web-based GUI for user inputs

LAMBench

A benchmark for Large Atomistic Models

deepmodeling-projects

DeepModeling projects

dargs

Argument processing for the deep modeling project.

DeePDih

Deep Potential driven molecular dihedral scan toolkit

workflows

reusing workflows and images for GitHub Actions

blog

DeepModeling Blog

deepmodeling_sphinx

Sphinx extension for DeepModeling projects

args

DeepModeling dargs arguments generation

.github