Alternatives and similar repositories for ASE_ANI

Users that are interested in ASE_ANI are comparing it to the libraries listed below

• isayev / ANI1_dataset
  A data set of 20 million calculated off-equilibrium conformations for organic molecules
  ☆99Updated 3 years ago
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆283Updated last month
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆288Updated 10 months ago
• hjkgrp / molSimplify
  molSimplify code
  ☆200Updated last month
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆252Updated 5 months ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆127Updated 3 years ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆224Updated last month
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆216Updated 9 months ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆191Updated 2 years ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆107Updated 6 years ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆170Updated 2 weeks ago
• isayev / COMP6
  COMP6 Benchmark dataset for ML potentials
  ☆40Updated 7 years ago
• duartegroup / autodE
  automated reaction profile generation
  ☆194Updated last month
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆371Updated this week
• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆134Updated last year
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆132Updated 2 weeks ago
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆215Updated last year
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆335Updated 2 weeks ago
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆67Updated 3 years ago
• muammar / ml4chem
  ML4Chem: Machine Learning for Chemistry and Materials
  ☆100Updated 11 months ago
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆195Updated last month
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆304Updated 2 months ago
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆117Updated 6 years ago
• leeping / forcebalance
  Systematic force field optimization.
  ☆155Updated last year
• lab-cosmo / chemiscope
  An interactive structure/property explorer for materials and molecules
  ☆159Updated this week
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆204Updated 2 weeks ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆152Updated last year
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆114Updated 6 months ago
• jparkhill / TensorMol
  Tensorflow + Molecules = TensorMol
  ☆275Updated 4 years ago
• stefanch / sGDML
  sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
  ☆159Updated 5 months ago