QijingZheng / Hefei-NAMDLinks
ab-initio nonadiabatic molecular dynamics program
☆106Updated last year
Alternatives and similar repositories for Hefei-NAMD
Users that are interested in Hefei-NAMD are comparing it to the libraries listed below
Sorting:
- Concentric Approximation - Non-adiabatic Coupling☆24Updated 3 months ago
- 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
- Phonon anharmonicity analysis from molecular dynamics☆126Updated 6 months ago
- Fix lattice component(s) during relaxation in VASP☆117Updated 3 years ago
- An updated version of the VASP2WANNIER90v2 interface☆92Updated last year
- Occupation matrix control modification VASP☆48Updated 5 years ago
- LAMMPS interface for phonon calculations using phonopy☆87Updated 9 months ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆27Updated last year
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆80Updated 2 weeks ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 2 years ago
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆29Updated last week
- KPROJ: A Band Unfolding Program☆44Updated 3 months ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆65Updated last year
- ☆48Updated last month
- ☆53Updated last year
- band plot using python matplotlib☆165Updated 7 months ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated last year
- Defect structure-searching employing chemically-guided bond distortions☆93Updated 3 weeks ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 3 weeks ago
- Export Eigenvectors from Phonopy format to VESTA☆43Updated 5 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆58Updated this week
- Visualize vibrational modes from VASP calculations☆41Updated 4 months ago
- A lite tool for monitoring convergence in VASP relaxation☆16Updated 10 months ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆60Updated 6 years ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆172Updated 8 years ago
- Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code☆69Updated 9 months ago
- Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format☆81Updated 5 years ago
- VASPKIT_manual markdown source!☆79Updated 6 years ago
- A VASP calculation monitor. Written in Rust☆28Updated 5 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆80Updated last week