DeepModeling

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56 repositories

deepmd-gnn
Public
DeePMD-kit plugin for various graph neural network models
python pytorch mace deepmd nequip deepmd-kit
Python
•
GNU Lesser General Public License v3.0
•6•27•3•3•Updated Jan 4, 2025Jan 4, 2025
.github
Public
github-config
3•0•0•1•Updated Jan 4, 2025Jan 4, 2025
abacus-develop
Public
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
dft density-functional-theory ab-initio electronic-structure
C++
•
GNU Lesser General Public License v3.0
•167•178•130•9•Updated Jan 4, 2025Jan 4, 2025
Uni-Mol
Public
Official Repository for the Uni-Mol Series Methods
molecular-modeling pre-trained-model pretraining deep-learning
Python
•
MIT License
•132•757•80•1•Updated Jan 3, 2025Jan 3, 2025
deepmd-kit
Public
A deep learning package for many-body potential energy representation and molecular dynamics
nodejs python c deep-learning cpp tensorflow cuda molecular-dynamics pytorch computational-chemistry
C++
•
GNU Lesser General Public License v3.0
•524•1.5k•78•12•Updated Jan 3, 2025Jan 3, 2025
GPUMD
Public
Graphics Processing Units Molecular Dynamics
Cuda
•
GNU General Public License v3.0
•125•4•0•0•Updated Jan 2, 2025Jan 2, 2025
blog
Public
DeepModeling Blog
blog markdown
TeX
•
GNU Lesser General Public License v3.0
•8•1•0•1•Updated Jan 2, 2025Jan 2, 2025
deepmodeling-projects
Public
DeepModeling projects
awesome-list
Creative Commons Attribution Share Alike 4.0 International
•2•3•0•1•Updated Jan 2, 2025Jan 2, 2025
DeePTB
Public
DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
machine-learning dft tight-binding hamiltonian slater-koster
Python
•
GNU Lesser General Public License v3.0
•16•59•9•1•Updated Jan 1, 2025Jan 1, 2025
dpti
Public
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
workflow molecular-dynamics free-energy atomistic-simulations thermodynamic-integration
Python
•
GNU Lesser General Public License v3.0
•20•22•9•1•Updated Dec 30, 2024Dec 30, 2024
dpgui
Public
A web-based GUI for user inputs
vuejs webapp
Vue
•
GNU Lesser General Public License v3.0
•5•7•0•7•Updated Dec 30, 2024Dec 30, 2024
args
Public
DeepModeling dargs arguments generation
npm-package
Python
•
GNU Lesser General Public License v3.0
•2•2•0•0•Updated Dec 30, 2024Dec 30, 2024
AIS-Square
Public
GNU Lesser General Public License v3.0
•8•13•5•1•Updated Dec 28, 2024Dec 28, 2024
dpgen
Public
The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
python active-learning concurrent-learning
Python
•
GNU Lesser General Public License v3.0
•176•318•42•9•Updated Dec 24, 2024Dec 24, 2024
dpdata
Public
A Python package for manipulating atomistic data of software in computational science
python atomic-data
Python
•
GNU Lesser General Public License v3.0
•136•203•19•14•Updated Dec 24, 2024Dec 24, 2024
reacnetgenerator
Public
an automatic reaction network generator for reactive molecular dynamics simulation
python reaction hmm reactive network md
Python
•
GNU Lesser General Public License v3.0
•40•71•7•11•Updated Dec 23, 2024Dec 23, 2024
dpdispatcher
Public
generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish
job-scheduler slurm lsf pbs python hpc
Python
•
GNU Lesser General Public License v3.0
•57•47•18•2•Updated Dec 23, 2024Dec 23, 2024
dargs
Public
Argument processing for the deep modeling project.
python
Python
•
GNU Lesser General Public License v3.0
•3•5•2•1•Updated Dec 23, 2024Dec 23, 2024
deepmodeling_sphinx
Public
Sphinx extension for DeepModeling projects
python sphinx
CSS
•
GNU Lesser General Public License v3.0
•7•3•0•2•Updated Dec 23, 2024Dec 23, 2024
dftio
Public
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
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MIT License
•4•6•1•0•Updated Dec 21, 2024Dec 21, 2024
DeePDih
Public
Deep Potential driven molecular dihedral scan toolkit
Python
•
MIT License
•3•5•0•0•Updated Dec 21, 2024Dec 21, 2024
jax-fem
Public
Differentiable Finite Element Method with JAX
topology-optimization finite-element-methods jax differentiable-programming
Python
•
GNU General Public License v3.0
•47•320•25•2•Updated Dec 13, 2024Dec 13, 2024
dflow
Public
Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows as the workflow engine.
Python
•
GNU Lesser General Public License v3.0
•42•66•14•1•Updated Dec 6, 2024Dec 6, 2024
deepflame-dev
Public
A deep learning empowered open-source platform for reacting flow simulations
C++
•
GNU General Public License v3.0
•71•145•20•2•Updated Dec 6, 2024Dec 6, 2024
dpgen2
Public
2nd generation of the Deep Potential GENerator
python concurrent-learning
Python
•
GNU Lesser General Public License v3.0
•30•33•11•2•Updated Dec 3, 2024Dec 3, 2024
APEX
Public
APEX: Alloy Properties EXplorer using simulations
Python
•
GNU Lesser General Public License v3.0
•20•26•1•2•Updated Nov 18, 2024Nov 18, 2024
openlam
Public
Python
•
GNU Lesser General Public License v2.1
•5•15•1•0•Updated Nov 9, 2024Nov 9, 2024
argo-workflows
Public
Workflow engine for Kubernetes
Go
•
Apache License 2.0
•3.2k•0•0•0•Updated Oct 31, 2024Oct 31, 2024
docs
Public
The home page of DeepModeling documentation.
docs
Python
•
GNU Lesser General Public License v3.0
•7•3•0•1•Updated Oct 28, 2024Oct 28, 2024
DMFF
Public
DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
Python
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GNU Lesser General Public License v3.0
•46•161•11•5•Updated Oct 19, 2024Oct 19, 2024