97 Open source projects that are alternatives of or similar to AdaptivePELE

HOOMD-blue example scripts.

Cassandra is a Monte Carlo package to conduct atomistic simulations.

Physical validation of molecular simulations

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

A hierarchical, component based molecule builder

Monte Carlo simulation of energy-dispersive X-ray fluorescence spectrometers

Pytorch differentiable molecular dynamics

Tool to build force field input files for molecular simulation.

Folding@home GPU benchmark

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

A toolkit for painting agent-based mesoscale molecular simulations and illustrations.

Development version of plumed 2

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

High-performance operations for neural network potentials

A Power BI template that provides easy to understand, actionable flow metrics and predictive analytics for your agile teams using Azure DevOps, Azure DevOps Server and/or TFS.

Teaching Utility for Classical Atomistic Simulation.

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

Quantum mechanic mass spectrometry calculation program

🚂 Python API for Emma's Markov Model Algorithms 🚂

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

Variational Autoencoder for Dimensionality Reduction of Time-Series

Packmol - Initial configurations for molecular dynamics simulations

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

Notebook-integrated tools for molecular simulation and visualization

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

Modeling molecular ensembles with scalable data structures and parallel computing

Powerful, efficient particle trajectory analysis in scientific Python.

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.

A continuous-time hybridization-expansion Monte Carlo code for calculating n-particle Green's functions of the Anderson impurity model and within dynamical mean-field theory.

The source of the votca-csg and xtp packages

Molecular dynamics simulation software

Contact map analysis for biomolecules; based on MDTraj

NCrystal : a library for thermal neutron transport in crystals and other materials

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

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

OpenCossan is an open and free toolbox for uncertainty quantification and management.

Solvers/annealers for simulated quantum annealing on CPU and CUDA(NVIDIA GPU).

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

Tensorflow + Molecules = TensorMol

Usage of policy gradient reinforcement learning to solve portfolio optimization problems (Tactical Asset Allocation).

The chemistry library you were waiting for

Lattice gas Monte Carlo simulation code

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

Weighted Ensemble simulation framework in Python

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

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

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

The ESPResSo package

ANTARES Visualizations

Universal extensible molecular simulation engine

Evoplex is a fast, robust and extensible platform for developing agent-based models and multi-agent systems on networks. It's available for Windows, Linux and macOS.

🏗 Statistical models for biomolecular dynamics 🏗

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

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

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

Experiments with expanded ensembles to explore chemical space

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

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

Mathematical & Statistical topics to perform statistical analysis and tests; Linear Regression, Probability Theory, Monte Carlo Simulation, Statistical Sampling, Bootstrapping, Dimensionality reduction techniques (PCA, FA, CCA), Imputation techniques, Statistical Tests (Kolmogorov Smirnov), Robust Estimators (FastMCD) and more in Python and R.

Collective variables module for molecular simulation and analysis programs