sha256feng / mldl-md-dynamicsView external linksLinks
A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
☆328Jan 25, 2026Updated 3 weeks ago
Alternatives and similar repositories for mldl-md-dynamics
Users that are interested in mldl-md-dynamics are comparing it to the libraries listed below
Sorting:
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆680Jan 7, 2026Updated last month
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆381Jan 22, 2026Updated 3 weeks ago
- Deep learning meets molecular dynamics.☆186May 3, 2019Updated 6 years ago
- Geometric super-resolution for molecular geometries☆42Jun 15, 2022Updated 3 years ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆341Feb 6, 2026Updated last week
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆536Jan 29, 2026Updated 2 weeks ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- An open library for the analysis of molecular dynamics trajectories☆697Feb 4, 2026Updated last week
- Flexible storage of chemical topology for molecular simulation☆68Feb 6, 2026Updated last week
- Python library written in C++ for calculation of local atomic structural environment☆69Sep 4, 2024Updated last year
- SchNetPack - Deep Neural Networks for Atomistic Systems☆909Updated this week
- An open source Python framework for transition interface and path sampling calculations.☆116Dec 15, 2025Updated 2 months ago
- Pytorch differentiable molecular dynamics☆184Sep 5, 2022Updated 3 years ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆446Dec 15, 2025Updated 2 months ago
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆458Sep 27, 2025Updated 4 months ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Sep 5, 2024Updated last year
- View proteins and trajectories in the terminal☆114Aug 8, 2020Updated 5 years ago
- Physical validation of molecular simulations☆57Jan 5, 2026Updated last month
- Parameter/topology editor and molecular simulator☆448Jan 12, 2026Updated last month
- A primer on software development best practices for computational chemistry☆273Dec 5, 2022Updated 3 years ago
- How to analyze molecular dynamics data with PyEMMA☆83May 29, 2019Updated 6 years ago
- Jupyter book and content for "Machine Learning for Molecular Dynamics" course☆13Apr 7, 2022Updated 3 years ago
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,870Feb 8, 2026Updated last week
- OpenMM plugin to define forces with neural networks☆220Feb 24, 2025Updated 11 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆105Jul 5, 2024Updated last year
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆193Jul 6, 2023Updated 2 years ago
- Development version of plumed 2☆480Jan 22, 2026Updated 3 weeks ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆118Dec 29, 2018Updated 7 years ago
- learning coarse-grained force fields☆65Nov 30, 2021Updated 4 years ago
- a python package for the interfacial analysis of molecular simulations☆94Updated this week
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 2 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196