Alternatives and similar repositories for puffin:

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

• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆11Updated 4 months ago
• espottesmith / MPcat
  An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…
  ☆13Updated 10 months ago
• spgarcica / rNets
  rNets: A standalone package to visualize reaction networks
  ☆14Updated 3 months ago
• lcmd-epfl / cell2mol
  ☆26Updated last month
• Quantum-Accelerators / template
  A template for Python packages. Developed by the @quantum-accelerators
  ☆13Updated last week
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆16Updated 3 years ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆16Updated 3 months ago
• QChASM / Aaron
  AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…
  ☆16Updated 4 years ago
• BlauGroup / mrnet
  Mr. Network is a python reaction-network for molecular systems
  ☆11Updated 2 years ago
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆16Updated this week
• qcdb / qcdb
  quantum chemistry common driver and databases
  ☆16Updated 2 years ago
• tcnicholas / chic
  Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…
  ☆12Updated 2 months ago
• RBCanty / MIT_AMD_Platform
  Public code base for the Accelerated Molecular Discovery (AMD) platform
  ☆10Updated last year
• jeanwsr / pyAutoMR
  Automatic MR based on PySCF
  ☆9Updated 3 months ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆21Updated 3 months ago
• BlauGroup / HiPRGen
  ☆21Updated 3 months ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆22Updated 2 weeks ago
• qcscine / swoose
  ☆12Updated 5 months ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆14Updated last year
• jmsolano / denstoolkit
  DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…
  ☆13Updated 2 months ago
• molmd / mispr
  A software for automating materials science computations
  ☆30Updated 2 weeks ago
• TRI-AMDD / htp_md
  Shared repo for trajectory analysis and infrastructure development
  ☆17Updated 11 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆37Updated 6 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆30Updated 3 months ago
• THGLab / MLHessian-TSopt
  ☆15Updated 6 months ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆19Updated this week
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆23Updated this week
• grimme-lab / multicharge
  Electronegativity equilibration model for atomic partial charges
  ☆15Updated 2 months ago
• WilmerLab / mofun
  ☆21Updated last year