zglan / JADE-NAMDLinks
JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation
☆19Updated 4 years ago
Alternatives and similar repositories for JADE-NAMD
Users that are interested in JADE-NAMD are comparing it to the libraries listed below
Sorting:
- Visualize vibrational modes from VASP calculations☆45Updated 11 months ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆33Updated last year
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆34Updated last year
- Basic programs for generating Slater-Koster files for the DFTB-method☆27Updated 10 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 9 years ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- ☆53Updated this week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆20Updated 8 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆20Updated 5 years ago
- LAMMPS interface for phonon calculations using phonopy☆91Updated last month
- ab-initio nonadiabatic molecular dynamics program☆116Updated last year
- Site-Occupation Disorder☆47Updated 8 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆96Updated 3 weeks ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)☆47Updated 2 weeks ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆35Updated 2 years ago
- Tools for Phono(3)py power users.☆34Updated 2 years ago
- ☆45Updated 7 years ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆48Updated last week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆46Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆54Updated this week
- Occupation matrix control modification VASP☆53Updated 6 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆42Updated 10 months ago
- Analysis of quantum chemical interactions in molecules and solids.☆113Updated 2 weeks ago
- Band structure unfolding made easy!☆58Updated last week
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆31Updated last year
- ASE interface for fully constant potential with VASP☆40Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago