Alternatives and similar repositories for mddatasetbuilder

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

• deepmodeling / reacnetgenerator
  an automatic reaction network generator for reactive molecular dynamics simulation
  ☆91Updated last week
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆67Updated last year
• ulissigroup / vasp-interactive
  ☆68Updated 2 years ago
• velocirobbie / make-graphitics
  ☆45Updated 5 years ago
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆36Updated 6 months ago
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆39Updated 2 years ago
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆39Updated 3 months ago
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆26Updated 6 years ago
• compchem-cybertraining / Tutorials_CP2K
  Tutorials on CP2K calculations
  ☆55Updated 3 years ago
• 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 3 months ago
• 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.
  ☆29Updated 4 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated last month
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆69Updated last week
• DCoupry / autografs
  Python library for generation of MOFs, COFs, Zeolites...
  ☆30Updated 3 years ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 6 months ago
• VASPsol / VASPsol
  ☆62Updated 5 months ago
• tobacco-mofs / tobacco_3.0
  ☆60Updated 4 years ago
• avishart / CP2K_Editor
  CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…
  ☆55Updated 6 years ago
• zhangylch / REANN
  ☆62Updated 9 months ago
• chenggroup / ai2-kit
  A toolkit featured artificial intelligence × ab initio for computational chemistry research.
  ☆74Updated last month
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆39Updated last year
• giorginolab / vmd_density_profile
  Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.
  ☆37Updated 2 years ago
• mogroupumd / aimd
  ☆43Updated 7 years ago
• yuanyue-liu-group / CP-VASP
  ☆48Updated 11 months ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆26Updated 2 years ago
• Iourarum / GOPY
  ☆30Updated 2 years ago
• cp2k / cp2k-output-tools
  Python tools to handle CP2K output files
  ☆40Updated last week
• hellozhaoming / FCP-vasp-ase
  ASE interface for fully constant potential with VASP
  ☆36Updated 11 months ago
• CMMRLab / LUNAR
  ☆44Updated last week