sha256feng / mldl-md-dynamicsLinks
A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
☆327Updated 4 years 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:
- Converts an xyz file to an RDKit mol object☆277Updated 8 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆294Updated 3 weeks ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆246Updated 3 months ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆270Updated last month
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆322Updated 3 weeks ago
- OpenMM plugin to define forces with neural networks☆206Updated 7 months ago
- OpenMM tutorial for the MSBS course☆175Updated last week
- Neural Network Force Field based on PyTorch☆281Updated last month
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆360Updated this week
- Deep learning meets molecular dynamics.☆185Updated 6 years ago
- Training neural network potentials☆439Updated 3 weeks ago
- A collection of QM data for training potential functions☆183Updated 7 months ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆661Updated 8 months ago
- SchNet - a deep learning architecture for quantum chemistry☆264Updated 7 years ago
- ANI-1 neural net potential with python interface (ASE)☆224Updated last year
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆187Updated 2 years ago
- Explainer for black box models that predict molecule properties☆338Updated 4 months ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆155Updated 3 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆318Updated last year
- Quantum deep field for molecule☆224Updated 4 years ago
- ☆89Updated 3 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆180Updated 4 months ago
- CReM: chemically reasonable mutations framework☆245Updated last month
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆241Updated 2 years ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆436Updated last month
- ☆392Updated 3 years ago
- Force fields produced by the Open Force Field Initiative☆159Updated last week
- the simple alchemistry library☆220Updated last month
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆167Updated 3 weeks ago
- Accurate Neural Network Potential on PyTorch☆516Updated 3 weeks ago