costrouc / dftfitLinks
Interatomic potential creating using DFT training data.
☆27Updated 5 years ago
Alternatives and similar repositories for dftfit
Users that are interested in dftfit are comparing it to the libraries listed below
Sorting:
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 months ago
- A module for ASE for elastic constants calculation.☆45Updated 4 months ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆24Updated 2 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 5 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆69Updated last month
- ☆67Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Band structure unfolding made easy!☆53Updated 2 weeks ago
- Defect analysis modules for pymatgen☆49Updated 2 weeks ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆47Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated this week
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- Python tools to handle CP2K output files☆39Updated last week
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated last week
- LAMMPS interface for phonon calculations using phonopy☆87Updated 9 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- LAMMPS plugin for AiiDA☆25Updated 2 weeks ago
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 7 months ago
- Generate random alloys and compute various properties☆53Updated 6 months ago
- Massively parallel vibrational mode calculator.☆23Updated 10 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)