aoterodelaroza / critic2Links
Analysis of quantum chemical interactions in molecules and solids.
☆110Updated last week
Alternatives and similar repositories for critic2
Users that are interested in critic2 are comparing it to the libraries listed below
Sorting:
- ASE density-functional tight-binding calculator☆67Updated 7 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 3 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆70Updated 3 months ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆102Updated last year
- Python interface for VASP☆85Updated 2 weeks ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- ☆51Updated last week
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 3 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆50Updated last week
- The Temperature Dependent Effective Potentials (TDEP) code☆87Updated 3 weeks ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- Examples of using the Atomic Simulation Environment☆37Updated 9 years ago
- ☆67Updated 2 years ago
- Blender extensions for illustrations of phonons☆66Updated 6 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- A module for ASE for elastic constants calculation.☆46Updated 7 months ago
- ☆36Updated 5 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 8 months ago
- LAMMPS interface for phonon calculations using phonopy☆87Updated last year
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- Band structure unfolding made easy!☆55Updated 2 weeks ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Site-Occupation Disorder☆44Updated 4 months ago
- A library of ultrasoft and PAW pseudopotentials☆84Updated 2 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- potfit force-matching code☆41Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆101Updated this week
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆34Updated 2 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago