Alternatives and similar repositories for xyz2mol

Users that are interested in xyz2mol are comparing it to the libraries listed below

• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆243Updated 2 months ago
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆205Updated 6 months ago
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆223Updated last year
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆180Updated 3 months ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆158Updated this week
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆219Updated 2 weeks ago
• openmm / spice-dataset
  A collection of QM data for training potential functions
  ☆180Updated 6 months ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆122Updated 2 years ago
• duartegroup / autodE
  automated reaction profile generation
  ☆187Updated 3 weeks ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆105Updated 5 years ago
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆66Updated 3 years ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆179Updated 2 weeks ago
• isayevlab / AIMNet2
  ☆147Updated last year
• hjkgrp / molSimplify
  molSimplify code
  ☆195Updated 2 weeks ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆121Updated 2 weeks ago
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆269Updated last month
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆242Updated 2 weeks ago
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆358Updated last week
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆318Updated last week
• atomistic-machine-learning / G-SchNet
  G-SchNet - a generative model for 3d molecular structures
  ☆142Updated 2 years ago
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆290Updated last week
• doyle-lab-ucla / auto-qchem
  Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
  ☆106Updated last week
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆137Updated last year
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆124Updated last week
• learningmatter-mit / NeuralForceField
  Neural Network Force Field based on PyTorch
  ☆281Updated last week
• sha256feng / mldl-md-dynamics
  A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
  ☆327Updated 4 years ago
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆157Updated last week
• stefanch / sGDML
  sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
  ☆155Updated 3 months ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆187Updated 2 years ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated 4 months ago