picodase
Designing new enzymes with physical chemistry and machine learning
University of Washington, DiMaio labSeattle, WA
picodase's Stars
HarisIqbal88/PlotNeuralNet
Latex code for making neural networks diagrams
pyg-team/pytorch_geometric
Graph Neural Network Library for PyTorch
Kaggle/kaggle-api
Official Kaggle API
man-group/dtale
Visualizer for pandas data structures
Financial-Times/chart-doctor
Sample files to accompany the FT's Chart Doctor column
tensorflow/graphics
TensorFlow Graphics: Differentiable Graphics Layers for TensorFlow
duerrsimon/bioicons
A library of free open source icons for science illustrations in biology and chemistry
Pseudomanifold/latex-mimosis
A minimal & modern LaTeX template for your (bachelor's | master's | doctoral) thesis
cp2k/cp2k
Quantum chemistry and solid state physics software package
qpsolvers/qpsolvers
Quadratic programming solvers in Python with a unified API
torchmd/torchmd
End-To-End Molecular Dynamics (MD) Engine using PyTorch
3dem/relion
Image-processing software for cryo-electron microscopy
OpenChemistry/avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
cryos/avogadro
Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
deepmodeling/dpgen
The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
QMCPACK/qmcpack
Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
drorlab/gvp-pytorch
Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure
evaleev/libint
Libint: high-performance library for computing Gaussian integrals in quantum mechanics
pygae/galgebra
Symbolic Geometric Algebra/Calculus package for SymPy :crystal_ball:
theochem/iodata
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
OrderN/CONQUEST-release
Full public release of large scale and linear scaling DFT code CONQUEST
yambo-code/yambo
This is the official GPL repository of the yambo code
giladkatz/ExploreKit
ValeevGroup/mpqc
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
zorkzou/Molden2AIM
Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
qboxcode/qbox-public
Qbox public repository
ZhangGroup-MITChemistry/MOFF
Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c01220)
AMarinhoSN/FleXgeo
A package for protein conformational ensemble analyses based on a differential geometry representation of protein backbones.
vanderkamp/enlighten2-pymol
PyMOL plugin for enlighten2
dzarmola/dca-mol
Plugin for PyMOL which allows user to easily visualize output from DCA calculations on a 3D structure