deepmodeling/AI4Science101

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Python
Created over 2 years ago
Updated 8 months ago

deepmodeling/AI4Science101

deepmodeling

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AI for Science

deepmd-kit

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

Uni-Mol

Official Repository for the Uni-Mol Series Methods

dpgen

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

jax-fem

Differentiable Finite Element Method with JAX

dpdata

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

DMFF

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

deepks-kit

a package for developing machine learning-based chemically accurate energy and density functional models

community

DeepModeling community content

reacnetgenerator

an automatic reaction network generator for reactive molecular dynamics simulation

CrystalFormer

Space Group Informed Transformer for Crystalline Materials Generation

Jupyter Notebook

DeePTB

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

rid-kit

Reinforced dynamics

dpdispatcher

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

APEX

APEX: Alloy Properties EXplorer using simulations

dpti

A Python Package to Automate Thermodynamic Integration Calculations for Free Energy

openlam

tutorials

Tutorials for DeepModeling projects.

AIS-Square

SC21_DP_Tutorial

SC21_DP_Tutorial

dpgui

A web-based GUI for user inputs

tbplas

Repository of TBPLaS (tight-binding package for large-scale simulation)

dargs

Argument processing for the deep modeling project.

workflows

reusing workflows and images for GitHub Actions

GROMACS

mirror of https://gitlab.com/deepmodeling/gromacs

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.

Jupyter Notebook

tutorials-cn

Psi-k_workshop_Nov21_Tutorial

Jupyter Notebook

docs

The home page of DeepModeling documentation.

deepmodeling-projects

DeepModeling projects

DeePDih

Deep Potential driven molecular dihedral scan toolkit

fpop

args

DeepModeling dargs arguments generation

deepmodeling_sphinx

Sphinx extension for DeepModeling projects

deepmodeling.github.io

The official website of DeepModeling

AIP-chapter-tutorial

blog

DeepModeling Blog