Alternatives and similar repositories for pyRISM

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

• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆97Updated 3 weeks ago
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆121Updated 4 months ago
• Psi4Education / psi4education
  Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
  ☆55Updated 3 years ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆103Updated last year
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆111Updated 2 weeks ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆25Updated 5 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆61Updated 9 months ago
• selimsami / qforce
  ☆61Updated 6 months ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆64Updated last month
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆116Updated 3 weeks ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆78Updated 2 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated last month
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• faccts / opi
  ORCA Python Interface
  ☆105Updated this week
• grimme-lab / xtb_docs
  ☆36Updated last month
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆73Updated last year
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆128Updated 3 years ago
• Isra3l / ligpargen
  ☆78Updated last year
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆72Updated 2 weeks ago
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆53Updated last week
• TinkerTools / poltype2
  Poltype 2: Automated Parameterization for AMOEBA
  ☆51Updated this week
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆50Updated 2 months ago
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated last month
• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆100Updated 6 months ago
• CCQC / janus
  Python library for adaptive QM/MM methods
  ☆28Updated 5 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆110Updated 2 months ago
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆97Updated 2 months ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• TUHH-TVT / openCOSMO-RS_py
  ☆92Updated 2 months ago