henniggroup / MPInterfaces
Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).
☆72Updated 9 months ago
Related projects ⓘ
Alternatives and complementary repositories for MPInterfaces
- Phonon anharmonicity analysis from molecular dynamics☆114Updated 2 weeks ago
- A grain boundary generation code☆56Updated last year
- Blender extensions for illustrations of phonons☆60Updated 5 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆72Updated last year
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆56Updated last year
- LAMMPS interface for phonon calculations using phonopy☆84Updated 2 months ago
- Python package to analyse electron density & electrostatic potential grids☆85Updated 10 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆65Updated this week
- Site-Occupation Disorder☆37Updated last year
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆46Updated 3 months ago
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆49Updated 2 weeks ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆39Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 9 months ago
- ☆46Updated 2 years ago
- BandUP: Band Unfolding code for Plane-wave based calculations☆99Updated 3 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆51Updated 2 years ago
- Visualize vibrational modes from VASP calculations☆37Updated 2 years ago
- Occupation matrix control modification VASP☆42Updated 5 years ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆55Updated this week
- Command-line utilities and Python libraries designed to make life with VASP easier☆53Updated 5 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆37Updated 6 months ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆30Updated 7 months ago
- generator of simple atomistic models☆24Updated 6 years ago
- Band unfolding for phonons☆50Updated last month
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆58Updated 8 months ago
- VASP subtool to draw Fermi-Surface; creates input file for Xcrysden☆37Updated 2 years ago
- quick analysis of vasp calculation☆35Updated 5 months ago
- ☆36Updated 5 years ago