ajjackson / mctoolsLinks
Quick tools for materials chemistry
☆19Updated last year
Alternatives and similar repositories for mctools
Users that are interested in mctools are comparing it to the libraries listed below
Sorting:
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 7 months ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Updated 9 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆21Updated last year
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Updated 4 months ago
- Some ongoing projects in Zhu's group☆28Updated last year
- A collection of files related to machine learning force fields☆22Updated 2 years ago
- Random symmetric initialization of crystals☆25Updated 8 years ago
- ☆22Updated 2 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Updated 3 weeks ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Updated 3 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- ☆19Updated 7 years ago
- Phonons from ML force fields☆23Updated 7 months ago
- Online resource for introduction to crystallography at Imperial College London (MATE40004)☆14Updated 3 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 5 months ago
- A Benchmarking Framework for Crystal GNNs☆20Updated 2 years ago
- Tracking citations of atomistic simulation engines☆27Updated this week
- Automation of VASP DFT workflows with ASE - application scripts☆14Updated 2 years ago
- DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, function…☆28Updated last week
- zeo++ fork of the LSMO☆23Updated 3 years ago
- Electro-Chemical Optimizer☆12Updated 10 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated 2 years ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated last year
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- ☆21Updated 4 years ago