freitas-rodrigo / FreeEnergyLAMMPSLinks
Examples demonstrating how to reproduce the results in the paper.
☆57Updated 8 months ago
Alternatives and similar repositories for FreeEnergyLAMMPS
Users that are interested in FreeEnergyLAMMPS are comparing it to the libraries listed below
Sorting:
- LAMMPS interface for phonon calculations using phonopy☆87Updated 11 months ago
- A grain boundary generation code☆69Updated last year
- ☆57Updated 3 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆52Updated 7 years ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- LAMMPS plugins for thermal conductivity and density of states calculation☆48Updated 6 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- ☆108Updated 2 years ago
- A python interface of NEP☆57Updated 7 months ago
- ☆67Updated 2 years ago
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- ☆56Updated 3 years ago
- ☆39Updated 5 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- ☆42Updated 7 years ago
- Phonon anharmonicity analysis from molecular dynamics☆130Updated 8 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 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…☆72Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆86Updated 2 weeks ago
- ☆46Updated 9 months ago
- Defect structure-searching employing chemically-guided bond distortions☆98Updated 3 weeks ago
- ASE interface for fully constant potential with VASP☆35Updated 9 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆62Updated 2 months ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 5 years ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆55Updated 6 years ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated last year
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆61Updated 6 years ago