Alternatives and similar repositories for AuToGraFS

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

• lsmo-epfl / aiida-raspa
  The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
  ☆11Updated last year
• DCoupry / autografs
  Python library for generation of MOFs, COFs, Zeolites...
  ☆29Updated 3 years ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆52Updated 2 years ago
• tobacco-mofs / tobacco_1.0
  ☆17Updated 7 years ago
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆24Updated last week
• lrcfmd / ChemDASH
  Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments
  ☆22Updated 2 years ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 7 months ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆36Updated 2 months ago
• xtalopt / randSpg
  Random symmetric initialization of crystals
  ☆21Updated 7 years ago
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆28Updated last year
• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆37Updated last year
• lrcfmd / ICSDClient
  A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…
  ☆17Updated 5 months ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 3 years ago
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆12Updated 2 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated last year
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆37Updated this week
• 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
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆41Updated last year
• MaterSim / CMS
  Some ongoing projects in Zhu's group
  ☆28Updated last year
• mtap-research / PACMAN-charge
  ☆21Updated last month
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆21Updated 2 years ago
• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆18Updated 4 years ago
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆87Updated last week
• tobacco-mofs / tobacco_3.0
  ☆53Updated 4 years ago
• kmu / cif2cell
  cif2cell compatible with Python 3+
  ☆11Updated 2 years ago
• richardjgowers / zeoplusplus
  Mirror of http://zeoplusplus.org/
  ☆9Updated 7 years ago
• SMTG-Bham / galore
  Gaussian and Lorentzian smearing of simulated spectra
  ☆40Updated 7 months ago
• MDIL-SNU / G-metaD
  Metadynamics code on the G-space.
  ☆14Updated 3 years ago
• amirhajibabaei / AutoForce
  Sparse Gaussian Process Potentials
  ☆27Updated last month