Alternatives and similar repositories for rNets:

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

• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆17Updated 5 months ago
• rperezsoto / pykinetic
  Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…
  ☆10Updated last year
• duartegroup / metallicious
  ☆16Updated 5 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 11 months ago
• lcmd-epfl / cell2mol
  ☆26Updated 2 months ago
• WilmerLab / mofun
  ☆22Updated 2 years ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆16Updated 3 years ago
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆11Updated 5 months ago
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆18Updated last week
• 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 4 months 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
• Savoie-Research-Group / yarp
  Object-oriented refactoring of the YARP package
  ☆11Updated last week
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆22Updated 4 months ago
• dftd3 / tad-dftd3
  PyTorch Autodiff DFT-D3 Implementation.
  ☆18Updated last week
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…
  ☆26Updated this week
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated 11 months ago
• uiocompcat / HyDGL
  Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.
  ☆10Updated 5 months ago
• ZimmermanGroup / ZStruct
  code for ZStruct-2
  ☆14Updated 6 months ago
• LopezGroup-ICIQ / amuse
  Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions
  ☆18Updated 4 months ago
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆11Updated 6 months ago
• BlauGroup / HiPRGen
  ☆22Updated 4 months ago
• grimme-lab / xtb4stda
  sTDA-xTB Hamiltonian for ground state
  ☆19Updated 2 years ago
• molmd / mispr
  A software for automating materials science computations
  ☆30Updated last month
• mccg-pas / group-wiki
  ☆14Updated 2 years ago
• stefanbringuier / ORB-LAMMPS-PATCH
  Adds Orb Model functionality to LAMMPS via Python wrapping
  ☆13Updated 5 months ago
• Quantum-Accelerators / template
  A template for Python packages. Developed by the @quantum-accelerators
  ☆14Updated 3 weeks ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆37Updated 7 months ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆19Updated 4 months ago
• tobacco-mofs / tobacco_1.0
  ☆16Updated 7 years ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆50Updated this week