113 Open source projects that are alternatives of or similar to uf3

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

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

Tinker9: Next Generation of Tinker with GPU Support

Tinker: Software Tools for Molecular Design

A Python package to work with material microstructures and 3d data sets

Physical validation of molecular simulations

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

Applied Matematical Methods in Materials Engineering

A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

Pytorch differentiable molecular dynamics

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

High Performance Computing Strategies for Boundary Value Problems

A package for atom-typing as well as applying and disseminating forcefields

Molecular dynamics simulation software

Teaching Utility for Classical Atomistic Simulation.

Tools, utility, parsers useful in daily material science work

Contact map analysis for biomolecules; based on MDTraj

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

Two-dimensional materials manufacturing system

Quantum mechanic mass spectrometry calculation program

Folding@home GPU benchmark

🚂 Python API for Emma's Markov Model Algorithms 🚂

Development version of plumed 2

HMM implementation featuring Deal.II (FE) and LAMMPS (MD)

Deep learning for crystal-structure recognition and analysis of atomic structures

Variational Autoencoder for Dimensionality Reduction of Time-Series

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

A high-performance framework for solving phonon and electron Boltzmann equations

Modeling molecular ensembles with scalable data structures and parallel computing

Notebook-integrated tools for molecular simulation and visualization

The source of the votca-csg and xtp packages

Codes for text-mined solid-state reactions dataset

Predict materials properties using only the composition information!

An Ontology for the Materials Design Domain

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

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

High-performance operations for neural network potentials

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

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

Tool to build force field input files for molecular simulation.

Collection of ONCVPSP pseudopotentials for density-functional theory calculations

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

Deep and Machine Learning for Microscopy

atomate2 is a library of computational materials science workflows

Materials informatics framework for ab initio data repositories

Tensorflow + Molecules = TensorMol

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

The chemistry library you were waiting for

Python package to aid materials design

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

A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

Packmol - Initial configurations for molecular dynamics simulations

The ESPResSo package

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

Universal extensible molecular simulation engine

Flexible implementation of cell lists to map the calculations of particle-pair dependent functions, such as forces, energies, neighbour lists, etc.

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

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

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