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
  ☆97Updated 2 years ago
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆246Updated 5 months ago
• hjkgrp / molSimplify
  molSimplify code
  ☆183Updated this week
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆208Updated 3 months ago
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆194Updated 9 months ago
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆335Updated this week
• duartegroup / autodE
  automated reaction profile generation
  ☆176Updated last month
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆262Updated 2 months ago
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆264Updated last month
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆148Updated 3 weeks ago
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆229Updated 4 months ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆169Updated 2 months ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆183Updated last year
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆145Updated 8 months ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆114Updated 2 years ago
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆193Updated last month
• marrink-lab / polyply_1.0
  Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
  ☆138Updated this week
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆115Updated 2 years ago
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆284Updated 2 weeks ago
• TinkerTools / tinker
  Tinker: Software Tools for Molecular Design
  ☆138Updated 3 weeks ago
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆218Updated this week
• MobleyLab / alchemical-analysis
  An open tool implementing some recommended practices for analyzing alchemical free energy calculations
  ☆125Updated 10 months ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆102Updated 5 years ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆226Updated 3 weeks ago
• crest-lab / crest
  CREST - A program for the automated exploration of low-energy molecular chemical space.
  ☆225Updated last month
• SINGROUP / dscribe
  DScribe is a python package for creating machine learning descriptors for atomistic systems.
  ☆422Updated 3 months ago
• deepmodeling / DMFF
  DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…
  ☆171Updated 5 months ago
• leeping / forcebalance
  Systematic force field optimization.
  ☆149Updated 3 months ago
• hachmannlab / chemml
  ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
  ☆163Updated 2 months ago
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆63Updated 2 years ago