costrouc / dftfitLinks
Interatomic potential creating using DFT training data.
☆27Updated 6 years ago
Alternatives and similar repositories for dftfit
Users that are interested in dftfit are comparing it to the libraries listed below
Sorting:
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆69Updated last year
- Site-Occupation Disorder☆47Updated 8 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- LAMMPS plugin for AiiDA☆26Updated last week
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated 2 years ago
- Generate random alloys and compute various properties☆64Updated last year
- potfit force-matching code☆42Updated last year
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 7 months ago
- GUI4dft - first free SIESTA oriented GUI☆27Updated 2 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- LAMMPS interface for phonon calculations using phonopy☆91Updated last month
- ☆36Updated 6 years ago
- A plugin to AiiDA for running simulations with VASP☆60Updated last week
- A Python suite for manipulating VASP input and output☆48Updated last month
- A module for ASE for elastic constants calculation.☆47Updated 11 months ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆73Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆43Updated 10 months ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆49Updated 6 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 7 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆35Updated 2 weeks ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Python package to analyse electron density & electrostatic potential grids☆89Updated 2 years ago
- Examples demonstrating how to reproduce the results in the paper.☆68Updated last year
- Implementation for computing nonradiative recombination rates in semiconductors☆49Updated last month
- A tool for finding optimized SQS structures tool written in C++☆60Updated 2 weeks ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 3 months ago
- Constant potential method in LAMMPS☆52Updated 2 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆28Updated 2 years ago