WMD-group / MacroDensity
Python package to analyse electron density & electrostatic potential grids
☆86Updated last year
Alternatives and similar repositories for MacroDensity:
Users that are interested in MacroDensity are comparing it to the libraries listed below
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- Phonon anharmonicity analysis from molecular dynamics☆121Updated 4 months ago
- Defect structure-searching employing chemically-guided bond distortions☆88Updated last month
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆153Updated last year
- Electronic transport properties from first-principles calculations☆140Updated last week
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆78Updated last year
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆51Updated 3 weeks ago
- Examples of using the Atomic Simulation Environment☆33Updated 9 years ago
- Python interface for VASP☆81Updated this week
- A collection of crystal structures from first-principles simulations☆29Updated 4 years ago
- A Python library and command line interface for automated free energy calculations☆76Updated 3 months ago
- LAMMPS interface for phonon calculations using phonopy☆85Updated 6 months ago
- Visualize vibrational modes from VASP calculations☆39Updated last month
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆85Updated this week
- A Python suite for manipulating VASP input and output☆45Updated 8 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…☆67Updated last year
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆56Updated last year
- ☆66Updated last year
- A toolbox for quickly build inputs and analyze results of DFT codes☆41Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆73Updated this week
- A grain boundary generation code☆63Updated last year
- Python Cp2k interface☆92Updated 2 years ago
- Occupation matrix control modification VASP☆45Updated 5 years ago
- ☆48Updated 2 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆60Updated last year
- DFT optimised crystal structures of inorganic and hybrid halide perovskites☆99Updated 5 years ago
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆73Updated last year
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆163Updated this week
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 10 months ago
- New ASE compliant Python interface to VASP☆127Updated 2 years ago