costrouc / dftfit
Interatomic potential creating using DFT training data.
☆28Updated 5 years ago
Related projects ⓘ
Alternatives and complementary repositories for dftfit
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 9 months ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆56Updated last year
- ☆36Updated 5 years ago
- GUI4dft - first free SIESTA oriented GUI☆23Updated this week
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆37Updated this week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆58Updated 8 months ago
- high dimensional neural network potential☆19Updated last year
- Implementation for computing nonradiative recombination rates in semiconductors☆41Updated last month
- A grain boundary generation code☆56Updated last year
- Site-Occupation Disorder☆37Updated last year
- A toolbox for quickly build inputs and analyze results of DFT codes☆39Updated last year
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆37Updated 6 months ago
- LAMMPS plugin for AiiDA☆25Updated this week
- Visualize vibrational modes from VASP calculations☆37Updated 2 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆46Updated 3 months ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆23Updated 2 months ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆72Updated last year
- A plugin to AiiDA for running simulations with VASP☆48Updated this week
- ☆62Updated last year
- Tools for Phono(3)py power users.☆30Updated last year
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆47Updated 6 years ago
- potfit force-matching code☆34Updated 9 months ago
- Band structure unfolding made easy!☆44Updated this week
- A lightweight python package for reading and writing VASP ML_AB files☆32Updated 10 months ago
- 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
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- quick analysis of vasp calculation☆35Updated 5 months ago
- Gaussian and Lorentzian smearing of simulated spectra☆35Updated last month
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated last year