markovmodel / deeptimeLinks
Deep learning meets molecular dynamics.
☆185Updated 6 years ago
Alternatives and similar repositories for deeptime
Users that are interested in deeptime are comparing it to the libraries listed below
Sorting:
- ☆88Updated 3 years ago
- How to analyze molecular dynamics data with PyEMMA☆78Updated 6 years ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆327Updated 4 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆155Updated 3 months ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆269Updated last month
- learning coarse-grained force fields☆63Updated 3 years ago
- Tensorflow + Molecules = TensorMol☆275Updated 4 years ago
- ANI-1 neural net potential with python interface (ASE)☆223Updated last year
- Pytorch differentiable molecular dynamics☆180Updated 3 years ago
- Installable VMD as a python module☆146Updated 3 months ago
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆203Updated last week
- Converts an xyz file to an RDKit mol object☆272Updated 7 months ago
- OpenMM plugin to define forces with neural networks☆205Updated 6 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆243Updated 2 months ago
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 3 months ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆97Updated 3 years ago
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago
- Experiments with expanded ensembles to explore chemical space☆192Updated 7 months ago
- SchNet - a deep learning architecture for quantum chemistry☆257Updated 7 years ago
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆74Updated 4 years ago
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- A python module for manipulating cartesian and internal coordinates.☆85Updated 2 months ago
- High level API for using machine learning models in OpenMM simulations☆124Updated last week
- Differentiate all the things!☆157Updated 2 months ago
- High-performance operations for neural network potentials☆93Updated 6 months ago
- Phoenics: Bayesian optimization for efficient experiment planning☆94Updated 6 years ago
- Systematic force field optimization.☆152Updated 9 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆290Updated last week
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆69Updated 6 years ago