MCresearch / Candela
Collection of ANalysis DEsigned for Large-scale Atomic simulations
☆12Updated 3 months ago
Alternatives and similar repositories for Candela:
Users that are interested in Candela are comparing it to the libraries listed below
- Fix lattice component(s) during relaxation in VASP☆116Updated 3 years ago
- ☆117Updated 6 years ago
- Useful scripts for VASP☆187Updated 3 years ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆172Updated 8 years ago
- LAMMPS interface for phonon calculations using phonopy☆85Updated 7 months ago
- VASPKIT_manual markdown source!☆78Updated 5 years ago
- band plot using python matplotlib☆161Updated 5 months ago
- ab-initio nonadiabatic molecular dynamics program☆104Updated 11 months ago
- Solvation model for the plane wave DFT code VASP.☆149Updated 9 months ago
- Phonon anharmonicity analysis from molecular dynamics☆123Updated 5 months ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆60Updated 5 years ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆231Updated 6 months ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆37Updated this week
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆27Updated last year
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆115Updated 2 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆54Updated 2 years ago
- Some scripts for gpumd and nep☆29Updated this week
- Concentric Approximation - Non-adiabatic Coupling☆24Updated 2 months ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆65Updated last year
- Material structure processing software based on ASE (Atomic Simulation Environment)☆50Updated last month
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆57Updated 2 months ago
- Effective Mass Calculator for Semiconductors☆106Updated 4 years ago
- A grain boundary generation code☆65Updated last year
- An updated version of the VASP2WANNIER90v2 interface☆92Updated last year
- cp2k postprocessing tools☆66Updated 2 months ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆51Updated last month
- Export Eigenvectors from Phonopy format to VESTA☆41Updated 4 months ago
- Anharmonic Lattice Dynamics☆131Updated last week
- 新生入学培训资料☆19Updated 2 years ago
- A python interface of NEP☆50Updated 4 months ago