freitas-rodrigo / FreeEnergyLAMMPSLinks
Examples demonstrating how to reproduce the results in the paper.
☆70Updated last year
Alternatives and similar repositories for FreeEnergyLAMMPS
Users that are interested in FreeEnergyLAMMPS are comparing it to the libraries listed below
Sorting:
- ☆112Updated 3 years ago
- ☆75Updated 9 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- A grain boundary generation code☆80Updated 2 years ago
- LAMMPS interface for phonon calculations using phonopy☆90Updated 2 months ago
- A python interface of NEP☆68Updated 3 months ago
- Tutorials related to GPUMD☆78Updated last month
- cp2k postprocessing tools☆76Updated last month
- ☆39Updated 3 months ago
- Phonon anharmonicity analysis from molecular dynamics☆136Updated 4 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆70Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 4 years ago
- ☆62Updated 3 years ago
- Site-Occupation Disorder☆49Updated 9 months ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆50Updated 6 years ago
- Python package to analyse electron density & electrostatic potential grids☆89Updated 3 weeks ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆112Updated this week
- ☆45Updated 7 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- A... M... L...☆52Updated 3 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆97Updated last week
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆64Updated 6 years ago
- updated constant potential plugin for LAMMPS☆39Updated 3 years 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
- Tutorials on CP2K calculations☆62Updated 4 years ago
- Anharmonic Lattice Dynamics☆170Updated this week
- Defect structure-searching employing chemically-guided bond distortions☆112Updated last week
- Training code used to optimize reaxff force field (via LAMMPS)☆20Updated 8 years ago
- ASE interface for fully constant potential with VASP☆42Updated last year