materialsvirtuallab / pymatgen-analysis-diffusionLinks
This add-on to pymatgen provides tools for analyzing diffusion in materials.
☆119Updated 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
Sorting:
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆188Updated 2 weeks ago
- Defect structure-searching employing chemically-guided bond distortions☆93Updated 3 weeks ago
- Phonon anharmonicity analysis from molecular dynamics☆126Updated 6 months ago
- The Materials Project Workshop Curriculum☆116Updated 2 years ago
- Derivative structure enumeration library☆73Updated 6 months ago
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- A Python library and command line interface for automated free energy calculations☆79Updated 2 weeks ago
- Electronic transport properties from first-principles calculations☆147Updated 3 weeks ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆60Updated 6 years ago
- Heavyweight plotting tools for ab initio calculations☆223Updated 3 weeks ago
- Automatic generation of crystal structure descriptions.☆117Updated last week
- MACE foundation models (MP, OMAT, Matpes)☆111Updated 2 months ago
- Python interface for VASP☆83Updated this week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆88Updated 2 weeks ago
- LAMMPS interface for phonon calculations using phonopy☆87Updated 9 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆62Updated last year
- A grain boundary generation code☆67Updated last year
- ☆52Updated 2 years ago
- ☆48Updated last month
- New ASE compliant Python interface to VASP☆130Updated 3 years ago
- ☆108Updated 2 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆53Updated 2 weeks ago
- A python library for calculating materials properties from the PES☆88Updated last week
- ab-initio nonadiabatic molecular dynamics program☆106Updated last year
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- cp2k postprocessing tools☆68Updated this week
- Python package to aid materials design and informatics☆108Updated last week
- Fix lattice component(s) during relaxation in VASP☆117Updated 3 years ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆161Updated last month
- The Bond valence site energy calculator☆12Updated 2 weeks ago