iRASPA / iRASPA-QT

Related projects ⓘ

Alternatives and complementary repositories for iRASPA-QT

• iRASPA / RUPTURA
  ☆28Updated 5 months ago
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆25Updated last year
• iRASPA / RASPA3
  This software is a general purpose classical simulation package.
  ☆46Updated last week
• lipelopesoliveira / ForceFields
  A repository to hold forcefields for molecular mechanics calculations with RASPA
  ☆11Updated 3 months ago
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆20Updated last year
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆40Updated last month
• lsmo-epfl / aiida-raspa
  The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
  ☆11Updated last year
• velocirobbie / make-graphitics
  ☆39Updated 4 years ago
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆25Updated 5 years ago
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆25Updated this week
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆34Updated 2 weeks ago
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆34Updated last year
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆32Updated 10 months ago
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆36Updated last year
• st4sd / nanopore-adsorption-experiment
  Uses the RASPA software package to simulate adsorption isotherms on nanoporous materials.
  ☆10Updated last year
• ISISNeutronMuon / MDANSE
  MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments
  ☆22Updated 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 …
  ☆16Updated 4 years ago
• aiidateam / aiida-cp2k
  The CP2K plugin for the AiiDA workflow and provenance engine.
  ☆23Updated 2 months ago
• SMTG-Bham / galore
  Gaussian and Lorentzian smearing of simulated spectra
  ☆35Updated last month
• tyst3273 / pynamic-structure-factor
  python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…
  ☆16Updated last month
• compchem-cybertraining / Tutorials_CP2K
  Tutorials on CP2K calculations
  ☆43Updated 2 years ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆29Updated last year
• simongravelle / atb2lammps
  Convert files from the ATB repository to LAMMPS format
  ☆16Updated last month
• dgehringer / sqsgenerator
  A command line tool written in Python/C++ for finding optimized SQS structures
  ☆41Updated this week
• tobacco-mofs / tobacco_3.0
  ☆48Updated 3 years ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• PabloPiaggi / EnvironmentFinder
  Tool for finding atomic environments in crystal structures
  ☆21Updated 4 months ago
• plrodolfo / FluidFreeEnergyforLAMMPS
  Fluid-phase Free-energy Calculation package for LAMMPS
  ☆24Updated 2 years ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆47Updated 6 years ago