WMD-group / Crystal_structures
A collection of crystal structures from first-principles simulations
☆28Updated 4 years ago
Alternatives and similar repositories for Crystal_structures:
Users that are interested in Crystal_structures are comparing it to the libraries listed below
- Examples of using the Atomic Simulation Environment☆33Updated 9 years ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆39Updated 4 years ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- Python package to analyse electron density & electrostatic potential grids☆85Updated last year
- Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)☆15Updated 5 years ago
- Python package to analyse the structural dynamics of perovskites☆40Updated 2 months ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆56Updated last year
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆56Updated 3 weeks ago
- Python library written in C++ for calculation of local atomic structural environment☆59Updated 5 months ago
- Band structure unfolding made easy!☆45Updated last week
- Dealing with slabs for first principles calculations of surfaces☆61Updated last year
- A general forcefield for phonon properties of metal-organic frameworks☆13Updated 4 years ago
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆53Updated this week
- Fermi surface generation, analysis and visualisation.☆93Updated 2 weeks ago
- Tools for Phono(3)py power users.☆32Updated last year
- Visualize vibrational modes from VASP calculations☆37Updated last month
- Inverse Design of Materials by Multi-objective Differential Evolution☆48Updated 5 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- A Python (version 2.7) script for calculating the IR spectrum based on the Fast Fourier Transform (FFT) of the Auto-Correlation Function …☆17Updated last year
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆19Updated 6 years ago
- [UNMAINTAINED] Lammps data file creation☆25Updated 6 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆84Updated this week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆34Updated last week
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆25Updated 9 years ago
- A Python suite for manipulating VASP input and output☆45Updated 8 months ago
- ☆23Updated 2 years ago
- GUI4dft - first free SIESTA oriented GUI☆24Updated last week
- Computational experiments using SMACT for materials design☆11Updated 4 years ago