ICAMS / calphy
A Python library and command line interface for automated free energy calculations
☆66Updated this week
Related projects: ⓘ
- Defect structure-searching employing chemically-guided bond distortions☆79Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆54Updated this week
- ☆58Updated last year
- Statistical Mechanics on Lattices☆62Updated this week
- Generating Deep Potential with Python☆56Updated last week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆74Updated this week
- Examples demonstrating how to reproduce the results in the paper.☆47Updated 2 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 7 months ago
- LAMMPS interface for phonon calculations using phonopy☆83Updated 3 weeks ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆58Updated 6 months ago
- A python library for calculating materials properties from the PES☆56Updated this week
- Python Cp2k interface☆86Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆52Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆54Updated this week
- Band structure unfolding made easy!☆42Updated 3 weeks ago
- Python package to analyse the structural dynamics of perovskites☆28Updated last month
- Machine Learning Interatomic Potential Predictions☆85Updated 7 months ago
- ☆24Updated last week
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆63Updated last month
- updated constant potential plugin for LAMMPS☆35Updated last year
- ☆40Updated last month
- ☆67Updated last week
- Automatic generation of crystal structure descriptions.☆98Updated this week
- Python package to analyse electron density & electrostatic potential grids☆83Updated 8 months ago
- high dimensional neural network potential☆19Updated last year
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆45Updated this week
- Defect analysis modules for pymatgen☆38Updated this week
- Site-Occupation Disorder☆35Updated 10 months ago
- Python interface for VASP☆73Updated 3 months ago