JunboLu / CP2K_kitLinks
☆15Updated 2 years ago
Alternatives and similar repositories for CP2K_kit
Users that are interested in CP2K_kit are comparing it to the libraries listed below
Sorting:
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- Tutorials showcasing various capabilities of Libra☆23Updated 2 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated 2 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆32Updated 3 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Manager for first-principles calculations☆18Updated this week
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆28Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 10 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- ☆19Updated 3 years ago
- An interactive viewer☆14Updated 5 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 months ago
- ☆26Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 3 months ago
- ☆36Updated 5 years ago
- ☆20Updated last year
- Tool for finding atomic environments in crystal structures☆21Updated last month
- A code to compute the radial distribution function☆20Updated 6 years ago
- LASP python library including scripts and auto-NNtrain workflow☆19Updated last year
- Python-based plane wave density functional theory code for educational purposes☆29Updated 3 months ago
- Some ongoing projects in Zhu's group☆28Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆29Updated last week
- GUI4dft - first free SIESTA oriented GUI☆25Updated last week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated 2 weeks ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆9Updated 5 years ago