WMD-group / Crystal_structures
A collection of crystal structures from first-principles simulations
☆25Updated 4 years ago
Related projects ⓘ
Alternatives and complementary repositories for Crystal_structures
- Examples of using the Atomic Simulation Environment☆30Updated 8 years ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆38Updated 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 11 months ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆19Updated 4 years ago
- Code to analyse thermodynamics of alloys through the generalized quasi-chemical approximation (GQCA)☆14Updated 5 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆56Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆57Updated 2 months ago
- Python package to analyse the structural dynamics of perovskites☆36Updated last month
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆33Updated 4 months ago
- potfit force-matching code☆34Updated 9 months ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- high dimensional neural network potential☆19Updated last year
- A Python library and command line interface for automated free energy calculations☆71Updated 3 weeks ago
- ☆20Updated last year
- quick analysis of vasp calculation☆35Updated 5 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆37Updated 6 months ago
- Band structure unfolding made easy!☆44Updated last week
- Some examples of using pymatgen code☆19Updated 2 months ago
- Tools for Phono(3)py power users.☆30Updated last year
- A Python suite for manipulating VASP input and output☆44Updated 5 months ago
- Dealing with slabs for first principles calculations of surfaces☆55Updated last year
- Julia package to compute trap-assisted electron and hole capture in semiconductors☆52Updated 2 months ago
- A module for ASE for elastic constants calculation.☆35Updated 3 months ago
- Site-Occupation Disorder☆37Updated last year
- 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
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆80Updated last week
- A Python library to calculate elastic properties of materials.☆53Updated 2 years ago