hellozhaoming / FCP-vasp-aseLinks
ASE interface for fully constant potential with VASP
☆35Updated 9 months ago
Alternatives and similar repositories for FCP-vasp-ase
Users that are interested in FCP-vasp-ase are comparing it to the libraries listed below
Sorting:
- ☆46Updated 9 months ago
- ☆57Updated 3 months ago
- ☆28Updated 2 years ago
- ☆42Updated 7 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated last month
- ☆67Updated 2 years ago
- Visualize vibrational modes from VASP calculations☆42Updated 6 months ago
- A python interface of NEP☆57Updated 7 months ago
- ☆36Updated 5 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆61Updated 6 years ago
- Tutorials related to GPUMD☆41Updated 3 months ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- A code for generating irreducible site-occupancy configurations☆49Updated last year
- A python class for parsing VASP XDATCAR from molecular dynamics☆25Updated 10 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 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
- ☆56Updated 3 years ago
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 8 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆34Updated 4 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆60Updated 4 months ago
- a workflow to do constant potential thermodynamic integration in VASP☆11Updated 7 months ago
- Defect structure-searching employing chemically-guided bond distortions☆98Updated 3 weeks ago
- Site-Occupation Disorder☆42Updated 3 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆62Updated 2 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated 3 weeks ago
- ☆59Updated last year
- URL links to phonondb data☆32Updated last year