Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
https://github.com/wonmor/ElectronVisualized
Public Archive: Beautiful and Elegant Quantum Mechanics Visualization.
chemistry computational-chemistry computational-physics electron flask flask-api math mathematical-modelling mathematics physics physics-analysis physics-engine physics-simulation python python3 quantum-mechanics react reactjs visualization
Last synced: 28 Jun 2024
https://github.com/moleview/moleview
MoleView: A Fast and lightweight plug-in for 3D molecular visualization
chemistry computational-chemistry hacktoberfest molecule-viewer
Last synced: 28 Jun 2024
https://github.com/qcscine/autocas
chemistry computational-chemistry quantum-chemistry
Last synced: 28 Jun 2024
https://github.com/JuliaMolSim/DFTK.jl
Density-functional toolkit
ab-initio computational-chemistry density-functional-theory electronic-structure julia kohn-sham materials-science mathematical-analysis numerical-analysis plane-wave toolkit
Last synced: 28 Jun 2024
https://github.com/QChASM/AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
catalysis compchem computational-chemistry density-functional-theory dft dft-calculations gaussian ir-spectra orca-quantum-chemistry psi4 python quantum-chemistry quantum-chemistry-automation quasi-harmonic-approximation rrho steric-parameters sterimol-parameters thermochemistry vibrational-entropies
Last synced: 28 Jun 2024
https://github.com/grimme-lab/mctc-lib
Modular computation tool chain library
Last synced: 28 Jun 2024
https://github.com/diffqc/dqc
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
automatic-differentiation computational-chemistry computational-physics density-functional-theory hartree-fock quantum-chemistry
Last synced: 28 Jun 2024
https://github.com/hokru/xopt
eXternal OPTimizer for quantum chemistry
chemistry computational-chemistry fortran optimization-tools physics quantum-chemistry
Last synced: 28 Jun 2024
https://github.com/smutao/PyVibMS
A PyMOL plugin for visualizing vibrations in molecules and solids
computational-chemistry computational-physics pymol pymol-plugin quantum-chemistry theoretical-chemistry vibrational-spectroscopy
Last synced: 28 Jun 2024
https://github.com/pfloos/QuAcK
QuAcK: a software for emerging quantum electronic structure methods
computational-chemistry coupled-cluster density-functional-theory electronic-structure electronic-structure-calculations greens-functions hartree-fock many-body-perturbation-theory n-body-problem perturbation-theory quantum-chemistry quantum-chemistry-methods quantum-chemistry-packages quantum-chemistry-programs quantum-mechanics
Last synced: 28 Jun 2024
https://github.com/qcserenity/serenity
The release-only repository of the subsystem focused quantum chemistry code Serenity
chemistry computational-chemistry quantum-chemistry
Last synced: 28 Jun 2024
https://github.com/merzlab/QUICK
QUICK: A GPU-enabled ab intio quantum chemistry software package
chemistry computational-chemistry cuda density-functional-theory electronic-structure-calculations gpu gpu-acceleration hartree-fock parallel-computing quantum-chemistry
Last synced: 28 Jun 2024
https://github.com/QuantumPackage/qp2
Quantum Package : a programming environment for wave function methods
chemistry computational-chemistry quantum wavefunction
Last synced: 28 Jun 2024
https://github.com/MinkaiXu/GeoDiff
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
computational-biology computational-chemistry conformation diffusion-models generative-models graph-neural-networks iclr iclr2022 molecule score-matching
Last synced: 28 Jun 2024
https://github.com/MinkaiXu/ConfVAE-ICML21
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
bilevel-optimization computational-biology computational-chemistry conformation generative-models graph-neural-networks icml-2021 molecule pytorch vae
Last synced: 28 Jun 2024
https://github.com/by256/icsg3d
3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
cheminformatics computational-chemistry computational-physics crystallography deep-learning representation-learning
Last synced: 22 Jun 2024
https://github.com/glotzerlab/freud
Powerful, efficient particle trajectory analysis in scientific Python.
analysis computational-chemistry computational-physics data-analysis hacktoberfest molecular-dynamics monte-carlo-simulation particle-system python science scientific-computing spatial-analysis
Last synced: 17 Jun 2024
https://github.com/deepmodeling/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
ase c computational-chemistry cpp cuda deep-learning deepmd ipi lammps materials-science molecular-dynamics nodejs potential-energy python pytorch rocm tensorflow
Last synced: 14 Jun 2024
https://github.com/servierhub/top-life-sciences
Top Life Sciences open-source software
ai awesome awesome-list awesome-lists bioinformatics biology biology-ai computational-biology computational-chemistry ebiology life-sciences lifescience lifesciences pharma pharmaceuticals servier
Last synced: 13 Jun 2024
https://github.com/OpenChemistry/avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
avogadro chemistry compchem computational-chemistry cross-platform desktop hacktoberfest open-science open-source openchemistry opengl qt5 scientific-computing visualization
Last synced: 01 Jun 2024
https://github.com/atomicarchitects/equiformer_v2
[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
ai-for-science catalyst-design computational-chemistry computational-physics deep-learning drug-discovery e3nn equivariant-graph-neural-network equivariant-neural-networks force-fields geometric-deep-learning graph-neural-networks interatomic-potentials machine-learning materials-science molecular-dynamics pytorch
Last synced: 01 Jun 2024
https://github.com/markovmodel/deeptime
Deep learning meets molecular dynamics.
autoencoder computational-biology computational-chemistry data-analysis deep-learning dimension-reduction machine-learning markov-model python pytorch tensorflow time-series
Last synced: 01 Jun 2024
https://github.com/nwchemgit/nwchem
NWChem: Open Source High-Performance Computational Chemistry
chemistry computational-chemistry density-functional-theory electronic-structure-calculations hartree-fock molecular-simulation nwchem parallel-computing quantum-chemistry
Last synced: 31 May 2024
https://github.com/hande-qmc/hande
Open source stochastic quantum chemistry
chemistry computational-chemistry quantum-chemistry stochastic-quantum-chemistry
Last synced: 27 May 2024
https://github.com/psi4/psi4numpy
Combining Psi4 and Numpy for education and development.
computational-chemistry numpy psi python scipy tutorial
Last synced: 27 May 2024
https://github.com/geem-lab/overreact
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
automation chemical-kinetics cli computational-chemistry computational-chemistry-logfiles dsl first-principles in-silico library microkinetics modeling overreact python qrrho quantum-tunneling reactions rrho thermochemistry
Last synced: 27 May 2024
https://github.com/SUNCAT-Center/CatKit
General purpose tools for high-throughput catalysis
catalysis-informatics catalyst chemical-engineering chemical-kinetics chemical-reaction-networks combinatorics computational-chemistry materials-informatics materials-science
Last synced: 27 May 2024
https://github.com/cyllab/ccinput
Computational Chemistry Input Generator
computational-chemistry dft-calculations python quantum-chemistry-automation
Last synced: 27 May 2024
https://github.com/cyllab/CalcUS
Quantum Chemistry Web Platform
automation computational-chemistry python quantum-chemistry
Last synced: 27 May 2024
https://github.com/lukasturcani/stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
cheminformatics chemistry computational-chemistry computational-science materials-design materials-discoveries materials-science materials-screening molecular-evolution molecular-modeling molecular-structures reactions
Last synced: 27 May 2024
https://github.com/westpa/westpa
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
computational-chemistry molecular-simulation
Last synced: 23 May 2024
https://github.com/swsoyee/r3dmol
🧬 An R package for visualizing molecular data in 3D
3d computational-biology computational-chemistry hacktoberfest htmlwidgets molecular-graphics molecular-modeling protein protein-structure r visualization
Last synced: 13 May 2024
https://github.com/apax-hub/apax
A flexible and performant framework for training machine learning potentials.
computational-chemistry force-fields interatomic-potentials jax machine-learning materials-science molecular-dynamics quantum-chemistry
Last synced: 12 May 2024
https://github.com/ml-evs/matador
⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.
computational-chemistry materials-science python
Last synced: 11 May 2024
https://github.com/lmmentel/awesome-python-chemistry
A curated list of Python packages related to chemistry
atomistic-simulations chemistry computational-chemistry molecular-dynamics python-chemistry quantum-chemistry simulation
Last synced: 07 May 2024
https://github.com/MolSSI/cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
computational-chemistry conda-environment conda-forge cookiecutter github-actions molecular-sciences pytest python-packages
Last synced: 05 May 2024
https://github.com/cclib/cclib
Parsers and algorithms for computational chemistry logfiles
computational-chemistry hacktoberfest python quantum-chemistry
Last synced: 05 May 2024
https://github.com/Mariewelt/OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
computational-biology computational-chemistry deep-learning deep-neural-networks drug-design drug-discovery graph-convolutional-networks machine-learning predictive-modeling pytorch qsar
Last synced: 05 May 2024
https://github.com/3dmol/3Dmol.js
WebGL accelerated JavaScript molecular graphics library
computational-biology computational-chemistry molecular-graphics molecular-modeling
Last synced: 05 May 2024
https://github.com/psi4/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
c-plus-plus chemistry computational-chemistry physics python quantum-chemistry
Last synced: 01 May 2024
https://greglandrum.github.io/rdkit-blog/
RDKit blog
cheminformatics computational-chemistry rdkit
Last synced: 23 Apr 2024
https://github.com/lumol-org/lumol
Universal extensible molecular simulation engine
atomistic-simulations computational-chemistry molecular-dynamics molecular-simulation monte-carlo
Last synced: 20 Apr 2024
https://github.com/cxhernandez/molencoder
Molecular AutoEncoder in PyTorch
autoencoder computational-chemistry deep-learning python pytorch
Last synced: 19 Apr 2024
https://github.com/JuDFTteam/best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
ai4science atomistic-machine-learning awesome-list best-of-list computational-chemistry computational-materials-science condensed-matter density-functional-theory drug-discovery electronic-structure interatomic-potentials materials-discovery materials-informatics molecular-dynamics quantum-chemistry scientific-computing scientific-machine-learning surrogate-models
Last synced: 09 Apr 2024
https://github.com/mir-group/allegro
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
atomistic-simulations computational-chemistry deep-learning drug-discovery force-fields interatomic-potentials machine-learning materials-science molecular-dynamics pytorch
Last synced: 08 Apr 2024
https://github.com/mir-group/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
atomistic-simulations computational-chemistry deep-learning drug-discovery force-fields interatomic-potentials machine-learning materials-science molecular-dynamics pytorch
Last synced: 08 Apr 2024
https://github.com/Koushikphy/Interactive_Data_Editor
A Software to interactively edit data in a graphical manner
3d-plot computational-chemistry data data-analysis data-fitting data-manipulation data-visualization dataset electron-app electronjs fitting graph graphical griddata plotting regression-analysis smoothing snap surface-plot
Last synced: 31 Mar 2024
https://github.com/gnina/gnina
A deep learning framework for molecular docking
cheminformatics computational-chemistry convolutional-neural-networks drug-discovery molecular-modeling
Last synced: 27 Mar 2024
https://github.com/RexGalilae/vasp-tools
A suite of scripts and modules that perform menial, tedious and repetitive tasks and operations on VASP files that were hurriedly and haphazardly put together by some intern.
computational-chemistry computational-materials computational-physics computational-science materials-science python python-3 python-library python-script python3 vasp vasp-files
Last synced: 24 Mar 2024
https://github.com/junxia97/awesome-pretrain-on-molecules
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
awesome chemical-language-models computational-chemistry drug-discovery drug-discovery-and-development finetuning gnns graph-representation-learning molecular-representation-learning molecule self-supervised-learning survey transfer-learning
Last synced: 17 Mar 2024
