henniggroup / MPInterfaces
Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).
☆74Updated last year
Alternatives and similar repositories for MPInterfaces:
Users that are interested in MPInterfaces are comparing it to the libraries listed below
- Phonon anharmonicity analysis from molecular dynamics☆123Updated 5 months ago
- Blender extensions for illustrations of phonons☆65Updated 6 years ago
- Site-Occupation Disorder☆42Updated 3 weeks ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆78Updated last year
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆57Updated this week
- ☆50Updated 2 years ago
- A grain boundary generation code☆65Updated last year
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆56Updated last year
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆54Updated 2 years ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆100Updated 8 months ago
- Occupation matrix control modification VASP☆46Updated 5 years ago
- LAMMPS interface for phonon calculations using phonopy☆85Updated 7 months ago
- Implementation for computing nonradiative recombination rates in semiconductors☆48Updated 6 months ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆42Updated last year
- A module for ASE for elastic constants calculation.☆41Updated 2 months ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆70Updated last year
- VASP subtool to draw Fermi-Surface; creates input file for Xcrysden☆37Updated 2 years ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆133Updated 3 weeks ago
- The Temperature Dependent Effective Potentials (TDEP) code☆79Updated last week
- A Python suite for manipulating VASP input and output☆46Updated 10 months ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆60Updated 5 years ago
- Visualize vibrational modes from VASP calculations☆41Updated 3 months ago
- Defect structure-searching employing chemically-guided bond distortions☆91Updated this week
- Command-line utilities and Python libraries designed to make life with VASP easier☆54Updated 5 years ago
- Derivative structure enumeration library☆70Updated 5 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆51Updated 2 months ago
- Band structure plots using pymatgen and a rgb scale to look at atomic or orbital contributions.☆46Updated 6 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 11 months ago