257 Open source projects that are alternatives of or similar to isicle

Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

QUICK: A GPU-enabled ab intio quantum chemistry software package

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

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.

A PyMOL plugin for visualizing vibrations in molecules and solids

SchNetPack - Deep Neural Networks for Atomistic Systems

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems

An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.

Notebook-integrated tools for molecular simulation and visualization

Quantum mechanic mass spectrometry calculation program

stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)

A curated list of Python packages related to chemistry

Periodic table, physical constants, and molecule parsing for quantum chemistry.

Quantum Mechanical Bespoke Force Field Derivation Toolkit

Python API for the extended tight binding program package

adcc: Seamlessly connect your program to ADC

A distributed compute and database platform for quantum chemistry.

Teaching Utility for Classical Atomistic Simulation.

NequIP is a code for building E(3)-equivariant interatomic potentials

sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model

quantum-dynamics-hub.github.io/libra/index.html

Enables computations over a set of particles in N-dimensional space

Galaxy tools for metabolomics maintained by Workflow4Metabolomics

Quantum Package : a programming environment for wave function methods

Public Workflows at GNPS

An ultra-fast, GPU-based large graph embedding algorithm utilizing a novel coarsening algorithm requiring not more than a single GPU.

SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)

pyQms, generalized, fast and accurate mass spectrometry data quantification

UF3: a python library for generating ultra-fast interatomic potentials

AxiSEM is a parallel spectral-element method to solve 3D wave propagation in a sphere with axisymmetric or spherically symmetric visco-elastic, acoustic, anisotropic structures.

A stream processing framework for high-throughput applications.

Distributed Julia arrays using the MPI protocol

MDToolbox.jl: A Julia package for molecular dynamics trajectories analysis and modeling of biomolecules

Fast Poisson Random Numbers in pure Julia for scientific machine learning (SciML)

Tinker: Software Tools for Molecular Design

Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.

DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials

Fast Fourier transforms of MPI-distributed Julia arrays

Pinning Julia threads to cores

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

petgem is a parallel and high-order code for active-source (e.g. CSEM) and passive-source (e.g. MT) geophysics electromagnetic modeling in 3D arbitrary marine/land problems under anisotropic conductivities.

RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine

Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code

⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages

Compare different differential abundance and expression methods

Timing results for BLAS (Basic Linear Algebra Subprograms) libraries in R

fast functionalisation of molecules

Python interface of cpptraj

G-BLASTN is a GPU-accelerated nucleotide alignment tool based on the widely used NCBI-BLAST.

Tinker9: Next Generation of Tinker with GPU Support

🐍 Snakefiles for common RNA-seq data analysis workflows.

Reproducible Bayesian data analysis pipelines with targets and cmdstanr

⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.

AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations

This is the git repository matching the Bioconductor package xcms: LC/MS and GC/MS Data Analysis

QE-GIPAW for Quantum-Espresso (official repository)

高性能并行编程与优化 - 课件

MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store

screenlamp is a Python toolkit for hypothesis-driven virtual screening

ls1-MarDyn is a massively parallel Molecular Dynamics (MD) code for large systems. Its main target is the simulation of thermodynamics and nanofluidics. ls1-MarDyn is designed with a focus on performance and easy extensibility.