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…
  ☆88Updated this week
• uiocompcat / tmQM
  tmQM dataset files
  ☆54Updated 6 months ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years 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).
  ☆107Updated 2 months ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆70Updated last year
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆104Updated this week
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆76Updated 2 weeks ago
• selimsami / qforce
  ☆61Updated 3 months ago
• grimme-lab / xtb_docs
  ☆35Updated last month
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆125Updated 2 years ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆33Updated 2 years ago
• ZimmermanGroup / molecularGSM
  code for single-ended and double-ended molecular GSM
  ☆63Updated 2 months ago
• TUHH-TVT / openCOSMO-RS_py
  ☆84Updated 4 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆61Updated this week
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆61Updated last month
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• kthpanor / echem
  eChem: Jupyter book on theoretical chemistry
  ☆108Updated this week
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated 2 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated 3 weeks ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated last year
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆115Updated 4 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆43Updated last year
• Isra3l / ligpargen
  ☆72Updated 9 months ago
• QChASM / AaronTools.py
  Python tools for automating routine tasks encountered when running quantum chemistry computations.
  ☆51Updated last week
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆110Updated last month
• TinkerTools / tinker-hp
  Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs
  ☆98Updated 3 months ago
• qcscine / sparrow
  ☆86Updated last year
• 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…
  ☆44Updated 7 months ago
• faccts / opi
  ORCA Python Interface
  ☆88Updated last week
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year