xtalopt / XtalOptLinks
Official public repository for the XtalOpt crystallographic multi-objective variable-composition evolutionary algorithm
☆46Updated last month
Alternatives and similar repositories for XtalOpt
Users that are interested in XtalOpt are comparing it to the libraries listed below
Sorting:
- ASE density-functional tight-binding calculator☆66Updated 9 months ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- Atomistic Manipulation Toolkit☆36Updated 2 months ago
- Interatomic potential creating using DFT training data.☆27Updated 6 years ago
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆51Updated 3 weeks ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated last month
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆66Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated last month
- ☆44Updated 3 weeks ago
- A physics computational framework for python and ipython☆38Updated 3 months ago
- Be a master builder of databases of material properties. Avoid the Kragle.☆63Updated this week
- A package to process electrochemical results from atomistic simulations.☆15Updated 3 months ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 5 months ago
- Defect analysis modules for pymatgen☆56Updated last week
- Examples of using the Atomic Simulation Environment☆37Updated 9 years ago
- New version of dft-book for Quantum Espresso☆46Updated 5 years ago
- GUI4dft - first free SIESTA oriented GUI☆26Updated last week
- General purpose tools for high-throughput catalysis☆96Updated 5 months ago
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆116Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Some examples of using pymatgen code☆23Updated last year
- Generate random alloys and compute various properties☆61Updated 11 months ago
- Fermi surface generation, analysis and visualisation.☆97Updated 3 weeks ago
- ☆21Updated last year
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆74Updated 5 months ago
- A Python library and command line interface for automated free energy calculations☆84Updated 2 weeks ago
- potfit force-matching code☆42Updated last year
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Python Cp2k interface☆99Updated 3 years ago