Alternatives and similar repositories for RASPA2

Users that are interested in RASPA2 are comparing it to the libraries listed below

• MaginnGroup / PyLAT
  ☆111Updated 3 years ago
• SINGROUP / pycp2k
  Python Cp2k interface
  ☆99Updated 3 years ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆53Updated 7 years ago
• zhenxingwang / lammps-conp
  Constant potential method in LAMMPS
  ☆52Updated 2 years ago
• iRASPA / RASPA2
  Classical molecular simulation code
  ☆144Updated 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
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆182Updated 8 months ago
• molmod / QuickFF
  A Python code to quickly derive ab initio parameterized force fields.
  ☆44Updated last year
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆86Updated last year
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆48Updated 3 years ago
• robinzyb / cp2kdata
  cp2k postprocessing tools
  ☆71Updated 5 months ago
• materialsvirtuallab / mlearn
  Benchmark Suite for Machine Learning Interatomic Potentials for Materials
  ☆107Updated 3 years ago
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆123Updated 2 months ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆71Updated last year
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• omoultosEthTuDelft / OCTP
  On-the-fly calculation of Transport Properties
  ☆26Updated 2 years ago
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆94Updated last year
• ORCAQuantumChemistry / CompoundScripts
  Collection of 'compound scripts' for use with the ORCA quantum chemistry software
  ☆90Updated 2 weeks ago
• iRASPA / RASPA3
  This software is a general purpose classical simulation package. Online documentation available at:
  ☆76Updated last week
• peteboyd / lammps_interface
  automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
  ☆159Updated 2 years ago
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆96Updated 5 months ago
• compchem-cybertraining / Tutorials_CP2K
  Tutorials on CP2K calculations
  ☆58Updated 3 years ago
• freitas-rodrigo / FreeEnergyLAMMPS
  Examples demonstrating how to reproduce the results in the paper.
  ☆62Updated 11 months ago
• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆19Updated 8 years ago
• tobacco-mofs / tobacco_3.0
  ☆64Updated 4 years ago
• paduagroup / clandp
  Force field for ionic liquids
  ☆68Updated 5 months ago
• fenggo / I-ReaxFF
  I-ReaxFF: stand for Intelligent-Reactive Force Field
  ☆34Updated 3 weeks ago
• MarsalekGroup / aml
  A... M... L...
  ☆50Updated 3 years ago
• zhangylch / REANN
  ☆62Updated 10 months ago
• cp2k / cp2k-input-tools
  Fully validating pure-python CP2K input file tools including preprocessing capabilities
  ☆55Updated last week