VlachosGroup / pMuTT

Related projects: ⓘ

• omoultosEthTuDelft / OCTP
  On-the-fly calculation of Transport Properties
  ☆22Updated last year
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆31Updated last week
• gusmaogabriels / mkin4py
  A general linear model for microkinetic catalytic systems.
  ☆9Updated last year
• zadorlab / KinBot
  Automated reaction pathway search for gas-phase molecules
  ☆45Updated this week
• VlachosGroup / Multiscale-KMC
  Kinetic Monte Carlo with multiple time scales and sensitivity analysis
  ☆20Updated last year
• VlachosGroup / Intro-to-KMC
  Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks
  ☆21Updated 5 years ago
• elvissoares / PyDFTlj
  An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries
  ☆12Updated last year
• sissaschool / sportran
  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…
  ☆41Updated 7 months ago
• VlachosGroup / openmkm
  Opensource software to model heterogeneous catalytic reactions. Based on Cantera
  ☆14Updated 8 months ago
• plrodolfo / FluidFreeEnergyforLAMMPS
  Fluid-phase Free-energy Calculation package for LAMMPS
  ☆24Updated 2 years ago
• pyflosic / pyflosic
  Python-based Fermi-Löwdin orbital self-interaction-correction
  ☆22Updated last year
• CorySimon / pyIAST
  Ideal Adsorbed Solution Theory
  ☆46Updated 3 years ago
• openkim / kliff
  KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
  ☆34Updated 2 weeks ago
• dmorse / pscfpp
  Polymer Self-Consistent Field Theory (C++/CUDA version)
  ☆28Updated this week
• PabloPiaggi / Crystallization-of-Silicon
  Tutorial: Crystallization of silicon using enhanced sampling simulations
  ☆13Updated 3 months ago
• elcorto / pwtools
  pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…
  ☆63Updated last month
• dgehringer / sqsgenerator
  A command line tool written in Python/C++ for finding optimized SQS structures
  ☆39Updated 4 months ago
• atomisticnet / aenet-lammps
  Interface aenet with the LAMMPS molecular dynamics software (https://lammps.sandia.gov)
  ☆9Updated 6 months ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆50Updated last year
• ajmedford / catmap
  Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
  ☆13Updated 8 years ago
• vossjo / libbeef
  Library for Bayesian error estimation functionals for use in density functional theory codes
  ☆21Updated last year
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆35Updated last month
• ttadano / ALM
  ☆16Updated 3 months ago
• aiidateam / aiida-cp2k
  The CP2K plugin for the AiiDA workflow and provenance engine.
  ☆22Updated last week
• CSIprinceton / workshop-july-2020
  Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020
  ☆23Updated 4 years ago
• gustavochm / sgtpy
  ☆36Updated 3 months ago
• pyiron / pyiron_meltingpoint
  A fully automated approach to determine the melting temperature of crystalline materials
  ☆17Updated last month
• fenggo / I-ReaxFF
  I-ReaxFF: stand for Intelligent-Reactive Force Field
  ☆29Updated this week
• palmergroup / hmcwithlammps
  ☆12Updated 5 years ago
• orsim / elba-lammps
  Automatically exported from code.google.com/p/elba-lammps
  ☆19Updated 8 years ago