MikeHeiber / KMC_Lattice
A lightweight, object-oriented C++ library that contains a general framework for creating custom kinetic Monte Carlo simulation software tools.
☆19Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for KMC_Lattice
- SPPARKS Kinetic and Metropolis Monte Carlo simulator☆59Updated this week
- A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e.…☆16Updated 6 years ago
- A module for ASE for elastic constants calculation.☆35Updated 3 months ago
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆23Updated 4 years ago
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆20Updated 2 years ago
- ASE density-functional tight-binding calculator☆63Updated 3 weeks ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆47Updated last week
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆64Updated 3 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 9 months ago
- Excimontec is an open-source KMC simulation software package for modeling the optoelectronic processes in organic semiconductor materials…☆33Updated 2 years ago
- A shell script for calculating many interesting materials' parameters for photovoltaic applications, includng Band gap, polarisation☆21Updated 9 years ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆39Updated last year
- A command line tool written in Python/C++ for finding optimized SQS structures☆41Updated this week
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- Course materials for NANO 106 - Crystallography of Materials☆33Updated 2 years ago
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆14Updated last month
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆11Updated 3 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 4 months ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆25Updated 9 years ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆84Updated 6 months ago
- Generate data file for lammps using force field and a POSCAR (VASP) like input file.☆17Updated 8 years ago
- generator of simple atomistic models☆24Updated 6 years ago
- Massively parallel vibrational mode calculator.☆22Updated 3 months ago
- Matlab Simulation Package for Ab-initio Real-space Calculations☆28Updated last year
- Educational code for Density Functional Theory and Quantum Monte Carlo with Python☆18Updated 5 years ago
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆13Updated this week
- Gaussian and Lorentzian smearing of simulated spectra☆35Updated last month
- Python interface for VASP☆78Updated last week
- Python framework for generating and validating pseudo potentials☆41Updated last year
- Open source graphical interface to various DFT/Quantum chemistry codes☆17Updated last year