160 Open source projects that are alternatives of or similar to nequip

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

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

A Python library and command line interface for automated free energy calculations

General purpose tools for high-throughput catalysis

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

Teaching Utility for Classical Atomistic Simulation.

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

screenlamp is a Python toolkit for hypothesis-driven virtual screening

Quantum mechanic mass spectrometry calculation program

FLAME: a library for atomistic modeling environments

Tinker: Software Tools for Molecular Design

In silico chemical library engine for high-accuracy chemical property prediction

Tinker9: Next Generation of Tinker with GPU Support

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

Universal extensible molecular simulation engine

😎 A curated list of awesome Molecular Dynamics libraries, tools and software.

🏗 Statistical models for biomolecular dynamics 🏗

End-To-End Molecular Dynamics (MD) Engine using PyTorch

Probabilistic Inference for NOvel Therapeutics

3D model exchange format with physical material properties for virtual development, test and validation of automated driving.

Collective variables module for molecular simulation and analysis programs

LOOS: a lightweight object-oriented structure analysis library

🎉 Simple restricted Hartree-Fock code in Python

the simple alchemistry library

Public development project of the LAMMPS MD software package

An Ontology for the Materials Design Domain

Applied Matematical Methods in Materials Engineering

Tensorflow + Molecules = TensorMol

Unsupervised learning of atomic scale dynamics from molecular dynamics.

Notebook-integrated tools for molecular simulation and visualization

Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM

Powerful, efficient particle trajectory analysis in scientific Python.

Tools, utility, parsers useful in daily material science work

GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools (v4.6.x, v5.x, 2016.x, 2018.x, 2019.x, all with the same Python code) into python scripts.

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

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

Molecular dynamics simulation software

Molecular simulation in Julia

atomate2 is a library of computational materials science workflows

[email protected] COVID-19 efforts

Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59

Monte Carlo and Molecular Dynamics Simulation Package

Folding@home GPU benchmark

a python package for the interfacial analysis of molecular simulations

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

Qball (also known as [email protected]) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.

🚂 Python API for Emma's Markov Model Algorithms 🚂

A CUDA project for Molecular Dynamics, Brownian Dynamics, Hydrodynamics... intended to simulate a very generic system constructing a simulation with modules.

Tool to build force field input files for molecular simulation.

The chemistry library you were waiting for

A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD

Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations

Development version of plumed 2

OpenMM is a toolkit for molecular simulation using high performance GPU code.

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages

A Python wrapper for PaDEL-Descriptor software

pyiron - an integrated development environment (IDE) for computational materials science.

A curated list of Python packages related to chemistry