molecular-simulation
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MDAnalysis is a Python library to analyze molecular dynamics simulations.
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Nov 5, 2025 - Python
NWChem: Open Source High-Performance Computational Chemistry
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Nov 6, 2025 - Fortran
TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained by the Roitberg group.
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Oct 12, 2025 - Python
Molecular simulation in Julia
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Nov 5, 2025 - Julia
Tensorflow + Molecules = TensorMol
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Feb 11, 2021 - Python
MoleculeKit: Your favorite molecule manipulation kit
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Oct 21, 2025 - Python
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
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Nov 3, 2025 - Python
Universal extensible molecular simulation engine
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Feb 9, 2024 - Rust
A hierarchical, component based molecule builder
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Nov 5, 2025 - Python
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
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Oct 22, 2025 - Python
A package for atom-typing as well as applying and disseminating forcefields
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Nov 3, 2025 - Python
An interoperable Python framework for biomolecular simulation.
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Nov 3, 2025 - Python
Atoms In Molecules Neural Network Potential
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Nov 21, 2019 - Python
Monte Carlo and Molecular Dynamics Simulation Package
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Jul 20, 2024 - C++
A project (and object) for storing, manipulating, and converting molecular mechanics data.
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Nov 5, 2025 - Python
Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)
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Mar 7, 2024 - Python
A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
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Sep 19, 2025 - C++
The architector python package - for 3D metal complex design. C22085
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Aug 28, 2025 - Python
Real time molecular dynamics in the browser using LAMMPS
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Nov 3, 2025 - C++
Sire Molecular Simulations Framework
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Nov 4, 2025 - C++
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