yuanyue-liu-group / CP-VASP
☆26Updated last month
Related projects ⓘ
Alternatives and complementary repositories for CP-VASP
- ASE interface for fully constant potential with VASP☆27Updated last month
- A lightweight python package for reading and writing VASP ML_AB files☆32Updated 10 months ago
- ☆62Updated last year
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆18Updated last year
- ☆31Updated 7 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆22Updated 6 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated last year
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆16Updated 5 years ago
- Dealing with slabs for first principles calculations of surfaces☆55Updated last year
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆30Updated 2 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆14Updated 2 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆21Updated 6 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆21Updated 3 weeks ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆48Updated 7 months ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆26Updated last week
- Defect analysis modules for pymatgen☆41Updated this week
- Visualize vibrational modes from VASP calculations☆37Updated 2 years ago
- Ferroelectric/Ferroelastic domain wall builder☆16Updated last month
- ☆36Updated 5 years ago
- Some ongoing projects in Zhu's group☆26Updated 7 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆17Updated last month
- ☆22Updated 2 years ago
- ☆24Updated last year
- ☆21Updated 2 years ago
- ☆39Updated 6 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆23Updated 2 months ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- Tools for Phono(3)py power users.☆30Updated last year
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆37Updated 6 months ago