isayev / ASE_ANILinks
ANI-1 neural net potential with python interface (ASE)
☆224Updated last year
Alternatives and similar repositories for ASE_ANI
Users that are interested in ASE_ANI are comparing it to the libraries listed below
Sorting:
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆98Updated 2 years ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆264Updated 3 weeks ago
- Converts an xyz file to an RDKit mol object☆271Updated 6 months ago
- molSimplify code☆194Updated last week
- the simple alchemistry library☆218Updated 3 weeks ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆241Updated last month
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆350Updated last week
- automated reaction profile generation☆184Updated last month
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆186Updated 2 years ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆283Updated this week
- OpenMM plugin to define forces with neural networks☆201Updated 5 months ago
- Experiments with expanded ensembles to explore chemical space☆192Updated 6 months ago
- Experimental and calculated small molecule hydration free energies☆120Updated 2 years ago
- High level API for using machine learning models in OpenMM simulations☆118Updated 3 weeks ago
- Force fields produced by the Open Force Field Initiative☆155Updated 3 weeks ago
- A Python package for calculating molecular features☆177Updated 2 months ago
- Atoms In Molecules Neural Network Potential☆106Updated 5 years ago
- Systematic force field optimization.☆151Updated 8 months ago
- SchNet - a deep learning architecture for quantum chemistry☆254Updated 6 years ago
- COMP6 Benchmark dataset for ML potentials☆40Updated 7 years ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆267Updated 2 weeks ago
- ChemML is a machine learning and informatics program suite for the chemical and materials sciences.☆168Updated 3 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆313Updated last week
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆64Updated 3 years ago
- Conversion tool for molecular simulations☆209Updated last year
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆129Updated last year
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆203Updated last week
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆115Updated 6 years ago
- An open source Python framework for transition interface and path sampling calculations.☆112Updated last month
- A unified framework for machine learning collective variables for enhanced sampling simulations☆116Updated last week