pekkosk / hotbitLinks
ASE density-functional tight-binding calculator
☆68Updated 11 months ago
Alternatives and similar repositories for hotbit
Users that are interested in hotbit are comparing it to the libraries listed below
Sorting:
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 7 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 7 months ago
- Atomic interaction potentials based on artificial neural networks☆126Updated 3 weeks ago
- Analysis of quantum chemical interactions in molecules and solids.☆113Updated this week
- Library first implementation of the D3 dispersion correction☆77Updated 4 months ago
- Many-body dispersion library☆58Updated 2 months ago
- Tools to interface ChIMES with various external codes.☆25Updated 4 months ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆46Updated 6 months ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- ase interface for Quantum Espresso☆22Updated 4 years ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆115Updated last month
- Tight Binding Machine Learning Toolkit☆44Updated last month
- ☆48Updated last week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆24Updated last week
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆103Updated last year
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- GUI4dft - first free SIESTA oriented GUI☆27Updated 2 months ago
- potfit force-matching code☆42Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- ☆53Updated this week
- A widget to visualize and edit atomic structures in Jupyter Notebook☆46Updated this week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Updated 4 months ago
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆51Updated last week
- Python-based plane wave density functional theory code for educational purposes☆33Updated 9 months ago
- Constant potential method in LAMMPS☆53Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆86Updated 3 weeks ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆92Updated last month