avishart / CP2K_Editor
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 file used in CP2K.
☆52Updated 5 years ago
Alternatives and similar repositories for CP2K_Editor:
Users that are interested in CP2K_Editor are comparing it to the libraries listed below
- ☆39Updated 10 months ago
- ☆36Updated 5 years ago
- ☆23Updated 2 years ago
- Visualize vibrational modes from VASP calculations☆37Updated last week
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆53Updated 2 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆54Updated 5 years ago
- ☆41Updated 6 years ago
- Tutorials on CP2K calculations☆47Updated 3 years ago
- A python interface of NEP☆50Updated last month
- VASP Convergence Testing (for Energy & Dielectric Constants)☆51Updated 9 months ago
- Occupation matrix control modification VASP☆44Updated 5 years ago
- ASE interface for fully constant potential with VASP☆29Updated 3 months ago
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Updated 5 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆18Updated 7 years ago
- A lite tool for monitoring convergence in VASP relaxation☆15Updated 6 months ago
- quick analysis of vasp calculation☆35Updated 7 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- ☆34Updated 3 months ago
- Site-Occupation Disorder☆39Updated last year
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆51Updated last month
- Dealing with slabs for first principles calculations of surfaces☆59Updated last year
- ☆24Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- 新生入学培训资料☆17Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆34Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆31Updated last week
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆26Updated last year
- ☆64Updated last year
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 4 months ago