Alternatives and similar repositories for iRASPA-QT:

Users that are interested in iRASPA-QT are comparing it to the libraries listed below

• iRASPA / RUPTURA
  ☆31Updated 2 weeks ago
• iRASPA / RASPA3
  This software is a general purpose classical simulation package.
  ☆49Updated this week
• lsmo-epfl / aiida-raspa
  The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
  ☆11Updated last year
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆26Updated last year
• CMMRLab / LUNAR
  ☆27Updated 2 weeks ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆22Updated last year
• st4sd / nanopore-adsorption-experiment
  Simulates molecular adsorption and diffusion on nanoporous materials.
  ☆10Updated last month
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• lipelopesoliveira / ForceFields
  A repository to hold forcefields for molecular mechanics calculations with RASPA
  ☆12Updated this week
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆41Updated 4 months ago
• PabloPiaggi / EnvironmentFinder
  Tool for finding atomic environments in crystal structures
  ☆21Updated 6 months ago
• wojdyr / debyer
  Debye's scattering equation & other analysis of atomistic models.
  ☆51Updated last year
• ulissigroup / vasp-interactive
  ☆64Updated last year
• BingqingCheng / Compute-absolute-Gibbs-free-energy
  This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …
  ☆17Updated 4 years ago
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆33Updated last year
• r2stanton / pyrovskite
  A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.
  ☆23Updated 4 months ago
• snurr-group / gRASPA
  GPU Monte Carlo Simulation Code with a taste of RASPA
  ☆45Updated this week
• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆18Updated 7 years ago
• velocirobbie / make-graphitics
  ☆42Updated 4 years ago
• Iourarum / GOPY
  ☆26Updated 2 years ago
• i-pi / tutorials-schools
  ☆16Updated 3 years ago
• omoultosEthTuDelft / OCTP
  On-the-fly calculation of Transport Properties
  ☆22Updated last year
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆25Updated 5 years ago
• mtap-research / CoRE-MOF-Tools
  ☆11Updated this week
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆34Updated last year
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆19Updated 2 months ago
• SarkisovGitHub / PoreBlazer
  PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…
  ☆50Updated last year
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆25Updated this week
• fairen-group / betsi-gui
  BET Surface Identification - a program that fully implements the rouquerol criteria
  ☆20Updated last year
• GKieslich / crystIT
  Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…
  ☆14Updated last year