DeepModeling

All

55 repositories

.github
Public
github-config
3•0•0•1•Updated Oct 28, 2024Oct 28, 2024
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
•508•1.5k•74•21•Updated Oct 28, 2024Oct 28, 2024
dargs
Public
Argument processing for the deep modeling project.
python
Python
•
GNU Lesser General Public License v3.0
•3•5•2•1•Updated Oct 28, 2024Oct 28, 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•43•16•4•Updated Oct 28, 2024Oct 28, 2024
Uni-Mol
Public
Official Repository for the Uni-Mol Series Methods
molecular-modeling pre-trained-model pretraining deep-learning
Python
•
MIT License
•123•696•71•0•Updated Oct 28, 2024Oct 28, 2024
deepmodeling_sphinx
Public
Sphinx extension for DeepModeling projects
python sphinx
CSS
•
GNU Lesser General Public License v3.0
•7•3•0•1•Updated Oct 27, 2024Oct 27, 2024
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
•156•171•151•10•Updated Oct 27, 2024Oct 27, 2024
GPUMD
Public
Graphics Processing Units Molecular Dynamics
Cuda
•
GNU General Public License v3.0
•116•3•0•0•Updated Oct 25, 2024Oct 25, 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
•41•63•14•1•Updated Oct 25, 2024Oct 25, 2024
APEX
Public
APEX: Alloy Properties EXplorer using simulations
Python
•
GNU Lesser General Public License v3.0
•18•23•0•1•Updated Oct 25, 2024Oct 25, 2024
deepmodeling-projects
Public
DeepModeling projects
awesome-list
Creative Commons Attribution Share Alike 4.0 International
•2•3•0•0•Updated Oct 24, 2024Oct 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•67•5•5•Updated Oct 24, 2024Oct 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
•132•196•21•17•Updated Oct 23, 2024Oct 23, 2024
deepflame-dev
Public
A deep learning empowered open-source platform for reacting flow simulations
C++
•
GNU General Public License v3.0
•67•135•18•1•Updated Oct 23, 2024Oct 23, 2024
dpgen2
Public
2nd generation of the Deep Potential GENerator
python concurrent-learning
Python
•
GNU Lesser General Public License v3.0
•27•33•9•4•Updated Oct 23, 2024Oct 23, 2024
AIS-Square
Public
GNU Lesser General Public License v3.0
•8•12•5•1•Updated Oct 22, 2024Oct 22, 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
•174•304•36•10•Updated Oct 22, 2024Oct 22, 2024
dpgui
Public
A web-based GUI for user inputs
vuejs webapp
Vue
•
GNU Lesser General Public License v3.0
•5•7•0•9•Updated Oct 21, 2024Oct 21, 2024
dpti
Public
A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
workflow molecular-dynamics free-energy atomistic-simulations thermodynamic-integration
Python
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GNU Lesser General Public License v3.0
•20•21•8•2•Updated Oct 21, 2024Oct 21, 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
•
GNU Lesser General Public License v3.0
•43•152•10•4•Updated Oct 19, 2024Oct 19, 2024
blog
Public
DeepModeling Blog
blog markdown
TeX
•
GNU Lesser General Public License v3.0
•7•1•0•4•Updated Oct 11, 2024Oct 11, 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
•43•272•21•2•Updated Oct 9, 2024Oct 9, 2024
openlam
Public
Python
•
GNU Lesser General Public License v2.1
•5•14•1•0•Updated Oct 8, 2024Oct 8, 2024
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
•15•52•8•6•Updated Oct 3, 2024Oct 3, 2024
deepks-kit
Public
a package for developing machine learning-based chemically accurate energy and density functional models
Python
•
GNU Lesser General Public License v3.0
•35•100•6•1•Updated Sep 28, 2024Sep 28, 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•5•2•1•Updated Sep 27, 2024Sep 27, 2024
community
Public
DeepModeling community content
21•82•0•2•Updated Sep 26, 2024Sep 26, 2024
deepmodeling.github.io
Public
The official website of DeepModeling
nodejs markdown website
3•2•0•3•Updated Sep 17, 2024Sep 17, 2024
args
Public
DeepModeling dargs arguments generation
npm-package
Python
•
GNU Lesser General Public License v3.0
•2•2•0•0•Updated Sep 2, 2024Sep 2, 2024
tutorials
Public
Tutorials for DeepModeling projects.
Python
•22•13•0•5•Updated Aug 21, 2024Aug 21, 2024