pekkosk / hotbitLinks
ASE density-functional tight-binding calculator
☆67Updated 7 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☆64Updated 11 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 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
- Many-body dispersion library☆56Updated 10 months ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆50Updated 3 weeks ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆102Updated last year
- Python-based plane wave density functional theory code for educational purposes☆30Updated 5 months ago
- Statistical Mechanics on Lattices☆82Updated last week
- Examples of using the Atomic Simulation Environment☆36Updated 9 years ago
- Analysis of quantum chemical interactions in molecules and solids.☆109Updated last week
- Library first implementation of the D3 dispersion correction☆68Updated 3 months ago
- A module for ASE for elastic constants calculation.☆46Updated 6 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- Tight Binding Machine Learning Toolkit☆40Updated this week
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 5 years ago
- ☆44Updated last week
- ☆43Updated 4 months ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆65Updated 7 years ago
- An API for the Polarizable Continuum Model☆34Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated last week
- ☆67Updated 2 years ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆98Updated 6 months ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆87Updated 2 months ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆45Updated last month
- A Python library and command line interface for automated free energy calculations☆82Updated 3 weeks ago