Alternatives and similar repositories for RUPTURA

Users that are interested in RUPTURA 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
• lipelopesoliveira / ForceFields
  A repository to hold forcefields for molecular mechanics calculations with RASPA
  ☆13Updated last month
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆37Updated this week
• st4sd / nanopore-adsorption-experiment
  Simulates molecular adsorption and diffusion on nanoporous materials.
  ☆18Updated 5 months ago
• mtap-research / PACMAN-charge
  ☆21Updated last month
• SeyedMohamadMoosavi / tools-cp-porousmat
  Heat capacity predictor for porous materials
  ☆12Updated 11 months ago
• fairen-group / betsi-gui
  BET Surface Identification - a program that fully implements the rouquerol criteria
  ☆21Updated last year
• mtap-research / CoRE-MOF-Tools
  ☆18Updated this week
• 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
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆28Updated last year
• omoultosEthTuDelft / OCTP
  On-the-fly calculation of Transport Properties
  ☆25Updated last year
• lsmo-epfl / aiida-lsmo
  AiiDA workflows for the LSMO laboratory at EPFL
  ☆10Updated last year
• nakulrampal / betsi-gui
  BET Surface Identification - a program that fully implements the rouquerol criteria
  ☆14Updated last year
• jrschmidt2 / micki
  Object-oriented microkinetic modeling package using ASE
  ☆21Updated last year
• danieleongari / EQeq
  Charge equilibration method for crystal structures
  ☆12Updated 2 years ago
• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• lsmo-epfl / zeopp-lsmo
  zeo++ fork of the LSMO
  ☆14Updated 2 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated last year
• SarkisovGitHub / PoreBlazer
  PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…
  ☆52Updated last year
• CMMRLab / LUNAR
  ☆36Updated last month
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆37Updated last year
• 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
• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆19Updated 7 years ago
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• kaitrepte / porE
  Porosity analysis tool
  ☆17Updated 3 years ago
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆25Updated 6 years ago
• PabloPiaggi / Crystallization-of-Silicon
  Tutorial: Crystallization of silicon using enhanced sampling simulations
  ☆18Updated 11 months ago
• tobacco-mofs / tobacco_3.0
  ☆53Updated 4 years ago
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆24Updated this week
• LopezGroup-ICIQ / amuse
  Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions
  ☆20Updated 6 months ago