Alternatives and similar repositories for RASPA3

Users that are interested in RASPA3 are comparing it to the libraries listed below

• SarkisovGitHub / PoreBlazer
  PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…
  ☆54Updated last year
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆65Updated 11 months ago
• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• snurr-group / gRASPA
  GPU Monte Carlo Simulation Code with a taste of RASPA
  ☆62Updated last month
• Chung-Research-Group / PACMAN-charge
  A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials
  ☆21Updated last week
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆38Updated last year
• tobacco-mofs / tobacco_3.0
  ☆60Updated 4 years ago
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆55Updated 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 …
  ☆17Updated last year
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆86Updated this week
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆65Updated last month
• lipelopesoliveira / ForceFields
  A repository to hold forcefields for molecular mechanics calculations with RASPA
  ☆15Updated 4 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆39Updated this week
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆69Updated 2 months ago
• lsmo-epfl / aiida-raspa
  The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
  ☆11Updated last year
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆106Updated this week
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆72Updated last week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆111Updated 9 months ago
• CMMRLab / LUNAR
  ☆42Updated 2 weeks ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆56Updated this week
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated 2 years ago
• MarsalekGroup / aml
  A... M... L...
  ☆50Updated 3 years ago
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆29Updated 2 years ago
• iRASPA / RUPTURA
  ☆37Updated 6 months ago
• haoyuanchen / RASPA-tools
  A collection of tools I created related to the molecular simulations package RASPA.
  ☆11Updated last year
• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆19Updated 8 years ago
• kdfong / transport-coefficients-MSD
  Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.
  ☆28Updated 4 years ago
• cp2k / cp2k-output-tools
  Python tools to handle CP2K output files
  ☆39Updated this week
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆28Updated 2 years ago