mbkumar / pycdtLinks
☆56Updated 3 years ago
Alternatives and similar repositories for pycdt
Users that are interested in pycdt are comparing it to the libraries listed below
Sorting:
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆62Updated last week
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 3 months ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- LAMMPS interface for phonon calculations using phonopy☆87Updated 11 months ago
- Defect structure-searching employing chemically-guided bond distortions☆98Updated last month
- ☆42Updated 7 years ago
- Visualize vibrational modes from VASP calculations☆42Updated 7 months ago
- Site-Occupation Disorder☆43Updated 4 months ago
- Occupation matrix control modification VASP☆49Updated 5 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 3 months ago
- Phonon anharmonicity analysis from molecular dynamics☆130Updated 9 months ago
- Band structure unfolding made easy!☆53Updated this week
- VASP Convergence Testing (for Energy & Dielectric Constants)☆55Updated last year
- ☆60Updated 4 months ago
- Export Eigenvectors from Phonopy format to VESTA☆46Updated 8 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆45Updated last year
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆33Updated last year
- A python class for parsing VASP XDATCAR from molecular dynamics☆25Updated 11 months ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆61Updated 6 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- Implementation for computing nonradiative recombination rates in semiconductors☆48Updated 10 months ago
- A Python suite for manipulating VASP input and output☆46Updated 3 weeks ago
- Tools for Phono(3)py power users.☆34Updated last year
- A plugin to AiiDA for running simulations with VASP☆55Updated this week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆87Updated 2 weeks ago
- A code for generating irreducible site-occupancy configurations☆49Updated last year
- A grain boundary generation code☆71Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆100Updated 2 weeks ago
- Materials Interface: methods in computational materials science☆25Updated 8 years ago