Alternatives and similar repositories for mddatasetbuilder:

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

• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆46Updated 3 years ago
• deepmodeling / reacnetgenerator
  an automatic reaction network generator for reactive molecular dynamics simulation
  ☆77Updated this week
• winterPack / ReaxFF-Optimization
  Training code used to optimize reaxff force field (via LAMMPS)
  ☆18Updated 7 years ago
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆25Updated 5 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…
  ☆38Updated 2 months ago
• ulissigroup / vasp-interactive
  ☆64Updated last year
• tobacco-mofs / tobacco_3.0
  ☆50Updated 3 years ago
• mz8879813 / LammpsPostprocessing
  Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data
  ☆13Updated 5 years ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆56Updated 5 months ago
• by-student-2017 / lammps_education_reaxff_win
  ☆34Updated last month
• srtee / lammps-USER-CONP2
  updated constant potential plugin for LAMMPS
  ☆37Updated 2 years ago
• jag1g13 / pdb2lmp
  Convert PDB files to LAMMPS data and force field files.
  ☆18Updated 7 years ago
• velocirobbie / make-graphitics
  ☆42Updated 4 years ago
• emmhald / open_metal_detector
  ☆26Updated 2 years ago
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆26Updated last year
• giorginolab / vmd_density_profile
  Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.
  ☆36Updated last year
• mtap-research / PACMAN-charge
  ☆16Updated 4 months ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆34Updated last year
• QuantumMisaka / ATST-Tools
  Advanced ASE Transition State Tools for ABACUS and Deep-Potential
  ☆25Updated 2 months ago
• MarsalekGroup / aml
  A... M... L...
  ☆47Updated 2 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆35Updated 2 weeks ago
• EfremBraun / calc-ir-spectra-from-lammps
  This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.
  ☆51Updated 6 years ago
• Iourarum / GOPY
  ☆26Updated 2 years ago
• mogroupumd / aimd
  ☆41Updated 6 years ago
• yuxiangwang321 / DensityCalculator
  A TCL code for the calculation of mass/number density of a system.
  ☆16Updated 7 months ago
• costrouc / dftfit
  Interatomic potential creating using DFT training data.
  ☆28Updated 5 years ago
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• penghao-xiao / Electrochemical-barrier
  ☆23Updated 2 years ago
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆33Updated last year
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆22Updated last year