QijingZheng / Hefei-NAMD
ab-initio nonadiabatic molecular dynamics program
☆101Updated 8 months ago
Alternatives and similar repositories for Hefei-NAMD:
Users that are interested in Hefei-NAMD are comparing it to the libraries listed below
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆109Updated 2 years ago
- Phonon anharmonicity analysis from molecular dynamics☆118Updated 3 months ago
- Fix lattice component(s) during relaxation in VASP☆112Updated 2 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆78Updated last year
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆53Updated 2 years ago
- KPROJ: A Band Unfolding Program☆38Updated last week
- LAMMPS interface for phonon calculations using phonopy☆84Updated 5 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆51Updated last month
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆64Updated 10 months ago
- Visualize vibrational modes from VASP calculations☆37Updated 3 weeks ago
- Export Eigenvectors from Phonopy format to VESTA☆37Updated last month
- Concentric Approximation - Non-adiabatic Coupling☆21Updated last year
- ☆47Updated last year
- An updated version of the VASP2WANNIER90v2 interface☆90Updated last year
- Occupation matrix control modification VASP☆44Updated 5 years ago
- Defect structure-searching employing chemically-guided bond distortions☆88Updated last week
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆54Updated 5 years ago
- VASPKIT_manual markdown source!☆79Updated 5 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆55Updated 3 weeks ago
- A user friendly tools using Monte Carlo simulations for estimation of Curie temperature☆72Updated last month
- ☆41Updated 10 months ago
- ☆116Updated 5 years ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆41Updated last year
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆31Updated 9 months ago
- Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format☆75Updated 5 years ago
- Effective Mass Calculator for Semiconductors☆104Updated 4 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆73Updated 2 weeks ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆27Updated last year
- 新生入学培训资料☆17Updated 2 years ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆59Updated 2 months ago