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A collection of Nerual Network Models for chemistry
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BHpredict Public
DeePHF models for Barrier Height prediction
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pykan Public
Forked from KindXiaoming/pykanKolmogorov Arnold Networks
Jupyter Notebook MIT License UpdatedNov 14, 2024 -
QM9-Benchmark-record Public
A update QM9 benchmark, update form the recent articles
UpdatedNov 11, 2024 -
PyAmesp Public
Forked from DYang90/PyAmespAn ASE interface to Amesp
Python GNU Lesser General Public License v2.1 UpdatedOct 23, 2024 -
CVHD_tutorial Public
Collective Variable HyperDynamics install manual
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nequip Public
Forked from mir-group/nequipNequIP is a code for building E(3)-equivariant interatomic potentials
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reacnetgenerator-1 Public
Forked from deepmodeling/reacnetgeneratoran automatic reaction network generator for reactive molecular dynamics simulation
Python GNU Lesser General Public License v3.0 UpdatedJul 7, 2023 -
Awesome-pytorch-list Public
Forked from bharathgs/Awesome-pytorch-listA comprehensive list of pytorch related content on github,such as different models,implementations,helper libraries,tutorials etc.
UpdatedJul 7, 2023 -
deepks-kit Public
Forked from deepmodeling/deepks-kita package for developing machine learning-based chemically accurate energy and density functional models
Python GNU Lesser General Public License v3.0 UpdatedJun 13, 2023 -
jax-md Public
Forked from jax-md/jax-mdDifferentiable, Hardware Accelerated, Molecular Dynamics
Jupyter Notebook Apache License 2.0 UpdatedJun 1, 2023 -
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machine-learning-notes Public
Forked from luweiagi/machine-learning-notesThis is the notes of the way of machine learning study. You may find something useful in it.
1 UpdatedSep 5, 2022 -
common-scripts Public
this is my homework and code essay.so please take it very serious.
Jupyter Notebook UpdatedJul 11, 2022 -
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deepmind-research Public
Forked from google-deepmind/deepmind-researchThis repository contains implementations and illustrative code to accompany DeepMind publications
Jupyter Notebook Apache License 2.0 UpdatedFeb 16, 2022 -
ChemPlot Public
Forked from mcsorkun/ChemPlotA python package for chemical space visualization.
Jupyter Notebook BSD 3-Clause "New" or "Revised" License UpdatedFeb 8, 2022 -
ProgrammingProjects Public
Forked from CrawfordGroup/ProgrammingProjectsC++ Programming Tutorial in Chemistry
C++ UpdatedOct 1, 2021 -
psi4numpy Public
Forked from psi4/psi4numpyCombining Psi4 and Numpy for education and development.
Jupyter Notebook BSD 3-Clause "New" or "Revised" License UpdatedSep 21, 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 UpdatedAug 18, 2021 -
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aimdfragmentation Public
Forked from tongzhugroup/aimdfragmentationA automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).
Python UpdatedMay 23, 2021
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