Alternatives and similar repositories for delfta

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

• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆71Updated 3 weeks ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆107Updated 6 years ago
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆80Updated last week
• Mishima-syk / psikit
  psi4+RDKit
  ☆104Updated 7 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated last year
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆72Updated last month
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 7 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆89Updated 8 months ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆109Updated this week
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆60Updated 2 years ago
• aspuru-guzik-group / JANUS
  Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
  ☆86Updated 3 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆75Updated 6 months ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆60Updated last year
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆133Updated last month
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆66Updated last year
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 5 years ago
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 3 years ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆54Updated last year
• isayevlab / AIMNet2
  ☆155Updated last year
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 5 months ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆55Updated last year
• isayevlab / aimnetcentral
  AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations
  ☆45Updated last week
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆45Updated 2 months ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated 2 years ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆135Updated last week
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last month
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆103Updated last year
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆128Updated 3 years ago
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆212Updated 2 weeks ago