msg-byu / enumlibLinks
Derivative structure enumeration library
☆73Updated 6 months ago
Alternatives and similar repositories for enumlib
Users that are interested in enumlib are comparing it to the libraries listed below
Sorting:
- LAMMPS interface for phonon calculations using phonopy☆87Updated 9 months ago
- Phonon anharmonicity analysis from molecular dynamics☆126Updated 6 months ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆80Updated 2 weeks ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆58Updated this week
- The Temperature Dependent Effective Potentials (TDEP) code☆80Updated last week
- Defect structure-searching employing chemically-guided bond distortions☆93Updated 3 weeks ago
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- Site-Occupation Disorder☆42Updated last month
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 3 weeks ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆100Updated 9 months ago
- Visualize vibrational modes from VASP calculations☆41Updated 4 months ago
- ab-initio nonadiabatic molecular dynamics program☆106Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated last year
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 6 months ago
- A grain boundary generation code☆67Updated last year
- ☆50Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆79Updated 2 weeks ago
- ☆48Updated last month
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 2 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- ☆41Updated 6 years ago
- Defect analysis modules for pymatgen☆49Updated this week
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆61Updated 6 months ago
- ☆84Updated 6 months ago
- Occupation matrix control modification VASP☆48Updated 5 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆60Updated 6 years ago
- Blender extensions for illustrations of phonons☆65Updated 6 years ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- A... M... L...☆48Updated 3 years ago