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nequip Public
Forked from mir-group/nequipNequIP is a code for building E(3)-equivariant interatomic potentials
Python MIT License UpdatedJul 6, 2023 -
DMFF Public
Forked from deepmodeling/DMFFDMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
Jupyter Notebook GNU Lesser General Public License v3.0 UpdatedMay 30, 2023 -
GPUMD Public
Forked from brucefan1983/GPUMDGraphics Processing Units Molecular Dynamics
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veusz Public
Forked from veusz/veuszVeusz scientific plotting application
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Molecular-Dynamics-Simulation Public
Forked from brucefan1983/Molecular-Dynamics-SimulationSample codes for my book on molecular dynamics simulation
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JAX-ReaxFF Public
Forked from cagrikymk/JAX-ReaxFFJAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
Python GNU General Public License v3.0 UpdatedMar 4, 2023 -
Chemical_Kinetics_Calculator Public
Forked from liyuanhe211/Chemical_Kinetics_CalculatorA small educational program to solve Erying equations and first/second order kinetics.
Python UpdatedFeb 21, 2023 -
ajz34.readthedocs.io Public
Forked from ajz34/ajz34.readthedocs.ioMiscellaneous python code documents and ajz34's main blog
Jupyter Notebook MIT License UpdatedFeb 19, 2023 -
REANN Public
Forked from zhangylch/REANNModified from https://github.com/zhangylch/reann
Python MIT License UpdatedJan 16, 2023 -
deepmd-kit Public
Forked from deepmodeling/deepmd-kitA deep learning package for many-body potential energy representation and molecular dynamics (modified for training polarizability))
C++ GNU Lesser General Public License v3.0 UpdatedJan 15, 2023 -
Materials-Studio-script Public
Forked from WRao96/Materials-Studio-scriptperl script of Materials Studio
Perl UpdatedJan 4, 2023 -
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spatialmath-matlab Public
Forked from petercorke/spatialmath-matlabCreate, manipulate and convert representations of position and orientation in 2D or 3D using Python
MATLAB MIT License UpdatedOct 22, 2022 -
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pol_il Public
Forked from kateryna-goloviznina/pol_ilPolarisable force field for ionic liquids
Python UpdatedMar 13, 2022 -
dscribe Public
Forked from SINGROUP/dscribeDScribe is a python package for creating machine learning descriptors for atomistic systems.
C++ Apache License 2.0 UpdatedFeb 22, 2022 -
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Nanocut_redistribute Public
from http:https://aradi.bitbucket.org/nanocut/
Python BSD 2-Clause "Simplified" License UpdatedDec 12, 2021 -
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TENSOAP Public
Forked from dilkins/TENSOAPPublic repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
C GNU Lesser General Public License v3.0 UpdatedOct 12, 2021 -
NeuralForceField Public
Forked from learningmatter-mit/NeuralForceFieldNeural Network Force Field based on PyTorch
Jupyter Notebook UpdatedOct 5, 2021 -
fudan-coursera Public
Forked from openFudan/fudan-coursera复旦大学课程资源(计算机专业的课程已全部上传~)
Rich Text Format UpdatedSep 25, 2021 -
AlkaneStudy.Gromacs Public
Forked from SB8/AlkaneStudy.GromacsJupyter Notebook UpdatedJul 12, 2021