freitas-rodrigo / FreeEnergyLAMMPSLinks
Examples demonstrating how to reproduce the results in the paper.
☆65Updated last year
Alternatives and similar repositories for FreeEnergyLAMMPS
Users that are interested in FreeEnergyLAMMPS are comparing it to the libraries listed below
Sorting:
- ☆71Updated 7 months ago
- LAMMPS interface for phonon calculations using phonopy☆91Updated last month
- A grain boundary generation code☆79Updated 2 years ago
- ☆111Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆67Updated last year
- ☆45Updated 7 years ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆50Updated 6 years ago
- ASE interface for fully constant potential with VASP☆40Updated last year
- Tutorials related to GPUMD☆67Updated this week
- Phonon anharmonicity analysis from molecular dynamics☆134Updated 2 months ago
- Site-Occupation Disorder☆47Updated 7 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- ☆60Updated last year
- A Python library and command line interface for automated free energy calculations☆86Updated last week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆103Updated 2 weeks ago
- A python interface of NEP☆64Updated last month
- ☆60Updated 3 years ago
- ☆39Updated last month
- cp2k postprocessing tools☆73Updated 6 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- Python tools to handle CP2K output files☆43Updated last week
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- A tool for finding optimized SQS structures tool written in C++☆60Updated last week
- 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
- The Temperature Dependent Effective Potentials (TDEP) code☆93Updated last week
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆62Updated 6 years ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated last year
- ☆72Updated 2 years ago