zglan / JADE-NAMDLinks
JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation
☆18Updated 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:
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆30Updated 10 months ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆34Updated 2 years ago
- ☆51Updated last week
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆29Updated last year
- Visualize vibrational modes from VASP calculations☆43Updated 7 months ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 7 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆33Updated last year
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- Compressive sensing lattice dynamics☆28Updated 6 months ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆65Updated last month
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- Occupation matrix control modification VASP☆50Updated 6 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- ☆62Updated 9 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated 5 months ago
- ☆36Updated 5 years ago
- ab-initio nonadiabatic molecular dynamics program☆114Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Tools for Phono(3)py power users.☆34Updated last year
- Site-Occupation Disorder☆44Updated 5 months ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- Analysis of quantum chemical interactions in molecules and solids.☆110Updated last week
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆66Updated last month
- Tutorials showcasing various capabilities of Libra☆23Updated 2 weeks ago
- Ab initio tight binding simuation package☆30Updated 2 months ago
- Band structure unfolding made easy!☆55Updated last week