Alternatives and similar repositories for rNets:

Users that are interested in rNets 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
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆16Updated 4 months ago
• WilmerLab / mofun
  ☆21Updated last year
• ZimmermanGroup / ZStruct
  code for ZStruct-2
  ☆13Updated 5 months ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆21Updated 3 months ago
• lcmd-epfl / cell2mol
  ☆26Updated last month
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆30Updated 10 months ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆16Updated 3 years ago
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆18Updated 3 months ago
• BlauGroup / HiPRGen
  ☆21Updated 3 months ago
• tobacco-mofs / tobacco_1.0
  ☆16Updated 7 years ago
• snurr-group / pacmof
  PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …
  ☆16Updated last year
• LopezGroup-ICIQ / amuse
  Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions
  ☆18Updated 3 months 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 3 months ago
• duartegroup / metallicious
  ☆16Updated 4 months ago
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆24Updated last year
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆37Updated 6 months ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆44Updated 5 months ago
• globus-labs / mof-generation-at-scale
  Create new MOFs by combining generative AI and simulation on HPC
  ☆21Updated this week
• stefanbringuier / ORB-LAMMPS-PATCH
  Adds Orb Model functionality to LAMMPS via Python wrapping
  ☆13Updated 4 months ago
• kjappelbaum / moffragmentor
  Split a MOF into its building blocks.
  ☆22Updated 2 years ago
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆16Updated this week
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆11Updated 2 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated 3 weeks ago
• Quantum-Accelerators / template
  A template for Python packages. Developed by the @quantum-accelerators
  ☆13Updated 2 weeks ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 7 months ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆40Updated this week
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆49Updated last week
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆19Updated this week