Alternatives and similar repositories for RASPA_tools

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

• zmyybc / AlphaNet
  A Local Frame-based Atomistic Potential
  ☆111Updated last week
• ruihwang / MOF-CGCNN
  We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …
  ☆20Updated 3 years ago
• XuhaoWan / HEA-ORR
  ☆19Updated last year
• Chung-Research-Group / PACMAN-charge
  A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials
  ☆26Updated 3 months ago
• BingqingCheng / TiO2-water
  ☆10Updated 2 years ago
• yuanyue-liu-group / CP-MACE
  ☆31Updated last month
• iRASPA / RASPA3
  This software is a general purpose classical simulation package. Online documentation available at:
  ☆76Updated this week
• haoyuanchen / RASPA-tools
  A collection of tools I created related to the molecular simulations package RASPA.
  ☆12Updated last year
• uowoolab / MEPO-ML
  A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.
  ☆13Updated 2 months ago
• yuxiangwang321 / DensityCalculator
  A TCL code for the calculation of mass/number density of a system.
  ☆19Updated 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…
  ☆54Updated last year
• dadaoqiuzhi / RMD_Digging
  RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…
  ☆47Updated 4 months ago
• tobacco-mofs / tobacco_3.0
  ☆64Updated 4 years ago
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆71Updated 5 months ago
• DCoupry / autografs
  Python library for generation of MOFs, COFs, Zeolites...
  ☆33Updated 4 years ago
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆86Updated last year
• hspark1212 / MOFTransformer
  Universal Transfer Learning in Porous Materials, including MOFs.
  ☆113Updated last year
• arung-northwestern / pacmof
  PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …
  ☆12Updated 11 months ago
• mme-ucl / CmuMD
  CmuMD implementation for PLUMED2
  ☆18Updated 2 years ago
• MaginnGroup / PyLAT
  ☆111Updated 3 years ago
• tgraphite / reax_tools
  A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
  ☆66Updated this week
• brucefan1983 / GPUMD-Tutorials
  Tutorials related to GPUMD
  ☆58Updated last month
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆71Updated last year
• lipelopesoliveira / pyCOFBuilder
  A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…
  ☆59Updated last month
• SeyedMohamadMoosavi / tools-cp-porousmat
  Heat capacity predictor for porous materials
  ☆12Updated last year
• agiliopadua / compute_fep
  Free energy perturbation in LAMMPS.
  ☆23Updated 4 years ago
• emmhald / open_metal_detector
  ☆30Updated 3 months ago
• sbanik2 / CEGANN
  Crystal Edge Graph Attention Neural Network
  ☆23Updated last year
• chenggroup / ai2-kit
  A toolkit featured artificial intelligence × ab initio for computational chemistry research.
  ☆77Updated last month
• lsmo-epfl / aiida-raspa
  The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
  ☆11Updated 2 years ago