Alternatives and similar repositories for espaloma

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

• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆174Updated 2 months ago
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆201Updated 5 months ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆155Updated 3 weeks ago
• openmm / spice-dataset
  A collection of QM data for training potential functions
  ☆178Updated 5 months ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆218Updated 3 weeks ago
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆271Updated 6 months ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆119Updated 3 weeks ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆190Updated last year
• choderalab / pymbar
  Python implementation of the multistate Bennett acceptance ratio (MBAR)
  ☆264Updated 3 weeks ago
• GHeinzelmann / BAT.py
  The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…
  ☆206Updated this week
• openmm / openmmforcefields
  CHARMM and AMBER forcefields for OpenMM (with small molecule support)
  ☆314Updated this week
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆236Updated last month
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆145Updated 2 years ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆186Updated 2 years ago
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆192Updated 6 months ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆106Updated 5 years ago
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆120Updated 2 years ago
• isayevlab / AIMNet2
  ☆145Updated 10 months ago
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆135Updated last month
• choderalab / openmmtools
  A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
  ☆283Updated this week
• openforcefield / openff-toolkit
  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…
  ☆350Updated this week
• OpenFreeEnergy / openfe
  The Open Free Energy toolkit
  ☆190Updated this week
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆153Updated 3 weeks ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆221Updated 4 months ago
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆119Updated last week
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆194Updated 6 months ago
• molmod / openmm-tutorial-msbs
  OpenMM tutorial for the MSBS course
  ☆171Updated last week
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆110Updated last year
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆129Updated 11 months ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆177Updated 2 months ago