Alternatives and similar repositories for ANI1_dataset:

Users that are interested in ANI1_dataset are comparing it to the libraries listed below

• isayev / COMP6
  COMP6 Benchmark dataset for ML potentials
  ☆39Updated 6 years ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆103Updated 5 years ago
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆221Updated last year
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆63Updated 3 years ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆116Updated 2 years ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆98Updated last year
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆117Updated 2 years ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆101Updated last month
• atomistic-machine-learning / SchNOrb
  Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions
  ☆63Updated 5 years ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆211Updated 4 months ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆97Updated 9 months ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆110Updated 3 months ago
• muammar / ml4chem
  ML4Chem: Machine Learning for Chemistry and Materials
  ☆95Updated 4 months ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆148Updated this week
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆68Updated last week
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆264Updated 2 months ago
• Mishima-syk / psikit
  psi4+RDKit
  ☆100Updated 2 years ago
• cinfony / cinfony
  Simplified and standard interface to a number of cheminformatics toolkits
  ☆87Updated last year
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆114Updated 6 years ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆66Updated last month
• doyle-lab-ucla / auto-qchem
  Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
  ☆93Updated 5 months ago
• samplchallenges / SAMPL7
  Challenge details, inputs, and results for the SAMPL7 series of challenges
  ☆46Updated 3 years ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆103Updated this week
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆230Updated 5 months ago
• hjkgrp / molSimplify
  molSimplify code
  ☆185Updated this week
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆171Updated 3 months ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆71Updated 2 months ago
• openmm / openmm-tensorflow
  OpenMM plugin to define forces with neural networks
  ☆32Updated 5 years ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆191Updated 2 months ago