materialsvirtuallab / pymatgen-analysis-diffusion
This add-on to pymatgen provides tools for analyzing diffusion in materials.
☆114Updated this week
Alternatives and similar repositories for pymatgen-analysis-diffusion:
Users that are interested in pymatgen-analysis-diffusion are comparing it to the libraries listed below
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆177Updated last week
- Phonon anharmonicity analysis from molecular dynamics☆122Updated 5 months ago
- Defect structure-searching employing chemically-guided bond distortions☆90Updated 2 months ago
- The Materials Project Workshop Curriculum☆115Updated 2 years ago
- Electronic transport properties from first-principles calculations☆142Updated last week
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆106Updated 3 years ago
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- A Python library and command line interface for automated free energy calculations☆75Updated 4 months ago
- LAMMPS interface for phonon calculations using phonopy☆85Updated 7 months ago
- Heavyweight plotting tools for ab initio calculations☆220Updated last month
- A grain boundary generation code☆65Updated last year
- ☆47Updated last year
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆61Updated last year
- Automatic generation of crystal structure descriptions.☆113Updated this week
- ab-initio nonadiabatic molecular dynamics program☆104Updated 10 months ago
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- ☆50Updated 2 years ago
- ☆41Updated 6 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆86Updated this week
- New ASE compliant Python interface to VASP☆128Updated 2 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- ☆66Updated last year
- Defect analysis modules for pymatgen☆47Updated this week
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆157Updated 3 weeks ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆57Updated last month
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆69Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆78Updated 2 weeks ago
- Statistical Mechanics on Lattices☆74Updated last week
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆78Updated last year