materialyzeai / pymatgen-analysis-diffusionLinks
This add-on to pymatgen provides tools for analyzing diffusion in materials.
☆131Updated last 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:
- Defect structure-searching employing chemically-guided bond distortions☆111Updated last week
- The Materials Project Workshop Curriculum☆116Updated 2 years ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆227Updated last week
- Heavyweight plotting tools for ab initio calculations☆235Updated 7 months ago
- Phonon anharmonicity analysis from molecular dynamics☆135Updated 2 months ago
- A Python library and command line interface for automated free energy calculations☆86Updated last week
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- Anharmonic Lattice Dynamics☆165Updated last week
- A python library for calculating materials properties from the PES☆129Updated this week
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆108Updated 3 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 5 months ago
- ☆73Updated 8 months ago
- ☆111Updated 3 years ago
- Automatic generation of crystal structure descriptions.☆126Updated last week
- Solvation model for the plane wave DFT code VASP.☆171Updated 2 months ago
- ☆61Updated 3 years ago
- LAMMPS interface for phonon calculations using phonopy☆91Updated last month
- ☆60Updated last year
- ASE interface for fully constant potential with VASP☆40Updated last year
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆151Updated this week
- Electronic transport properties from first-principles calculations☆157Updated last week
- Tutorials related to GPUMD☆73Updated last week
- New ASE compliant Python interface to VASP☆135Updated 3 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆96Updated last month
- MACE foundation models (MP, OMAT, Matpes)