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GDPy Public
Generating Deep Potential with Python
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gdpx-feedstock Public
Forked from conda-forge/gdpx-feedstockA conda-smithy repository for gdpx.
BSD 3-Clause "New" or "Revised" License UpdatedAug 30, 2024 -
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gocia Public
Forked from zishengz/gociaGlobal Optimizer for Clusters, Interfaces, and Adsorbates
Python GNU General Public License v3.0 UpdatedJul 23, 2024 -
deepmd-jax Public
Forked from SparkyTruck/deepmd-jaxA lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility.
Python MIT License UpdatedJun 18, 2024 -
ComfyUI Public
Forked from comfyanonymous/ComfyUIThe most powerful and modular stable diffusion GUI, api and backend with a graph/nodes interface.
Python GNU General Public License v3.0 UpdatedMay 11, 2024 -
mace Public
Forked from ACEsuit/maceMACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Python Other UpdatedApr 12, 2024 -
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DailyScripts Public
Some scripts used frequently in my daily research work ...
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staged-recipes Public
Forked from conda-forge/staged-recipesA place to submit conda recipes before they become fully fledged conda-forge feedstocks
Python MIT License UpdatedDec 11, 2023 -
mace-jax Public
Forked from ACEsuit/mace-jaxEquivariant machine learning interatomic potentials in JAX.
Python UpdatedOct 4, 2023 -
workshop-july-2023 Public
Forked from CSIprinceton/workshop-july-2023Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
Jupyter Notebook UpdatedJun 30, 2023 -
GDPyWorkshop Public
Some materials (tests, examples, tutorials...) for using GDPy.
GNU General Public License v3.0 UpdatedApr 14, 2023 -
jax-md Public
Forked from jax-md/jax-mdDifferentiable, Hardware Accelerated, Molecular Dynamics
Jupyter Notebook Apache License 2.0 UpdatedDec 18, 2021 -
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accelerate-metadynamics Public
Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
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GASol Public
Forked from PytLab/GASolA general Genetic Algorithm Solver in C++
C++ GNU General Public License v3.0 UpdatedMay 22, 2021 -
amptorch Public
Forked from ulissigroup/amptorchAMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
C++ GNU General Public License v3.0 UpdatedMay 16, 2021 -
dpgen Public
Forked from deepmodeling/dpgenThe deep potential generator
Python GNU Lesser General Public License v3.0 UpdatedMar 24, 2021 -
deepmd-kit Public
Forked from deepmodeling/deepmd-kitA deep learning package for many-body potential energy representation and molecular dynamics
C++ GNU Lesser General Public License v3.0 UpdatedMar 5, 2021 -
AtomicGallery Public
Few scripts for drawing atomic structures
Python GNU General Public License v3.0 UpdatedDec 2, 2020 -
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active-learning-md Public
Forked from argonne-lcf/active-learning-mdActive learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Active Learning: A Case Study for Amorphous and Liquid Hafnium di…
Python UpdatedAug 17, 2020 -
VASPy Public
Forked from PytLab/VASPyManipulating VASP files with Python.
Python MIT License UpdatedJul 29, 2020 -
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MatrixFactorization Public
Thesis for Applied Mathematics - Polar Decomposition for 3x3 Matrix
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scaks-hub Public
Forked from PytLab/scaks-hubSCAKS-Hub: A flask-powered web app for micro-kinetics analysis
JavaScript GNU General Public License v3.0 UpdatedMar 5, 2019 -
gaft Public
Forked from PytLab/gaftA Genetic Algorithm Framework in Python
Python GNU General Public License v3.0 UpdatedDec 23, 2018 -
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