materialsvirtuallab / monty
This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful utilities like transparent support for zipped files etc.
☆76Updated this week
Alternatives and similar repositories for monty:
Users that are interested in monty are comparing it to the libraries listed below
- Defect analysis modules for pymatgen☆47Updated this week
- A simple, robust and flexible just-in-time job management framework in Python.☆147Updated this week
- Be a master builder of databases of material properties. Avoid the Kragle.☆56Updated this week
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆49Updated this week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆84Updated this week
- A simulation package of phonon-phonon interaction related properties☆131Updated this week
- Band structure unfolding made easy!☆45Updated this week
- The official AiiDA plugin for Quantum ESPRESSO☆58Updated last month
- merges pymatgen, custodian, and FireWorks into a custom workflow for Materials Project☆23Updated 5 years ago
- Electronic transport properties from first-principles calculations☆140Updated this week
- Specification of a common REST API for access to materials databases☆85Updated this week
- Python package to analyse the structural dynamics of perovskites☆40Updated 2 months ago
- Python interface for VASP☆81Updated this week
- Building blocks for scientific data pipelines☆39Updated this week
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆60Updated 11 months ago
- Python package to analyse electron density & electrostatic potential grids☆86Updated last year
- Statistical Mechanics on Lattices☆70Updated this week
- Python framework for generating and validating pseudo potentials☆42Updated last year
- Atomistic Manipulation Toolkit☆36Updated last week
- A module for ASE for elastic constants calculation.☆41Updated last month
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- A plugin to AiiDA for running simulations with VASP☆50Updated this week
- Generating Deep Potential with Python☆65Updated this week
- Tutorial material for hands-on sessions (work in progress)☆24Updated 3 years ago
- ase interface for Quantum Espresso☆21Updated 4 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆32Updated 3 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆23Updated 2 years ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆106Updated this week
- NIST Interatomic Potential Repository property calculation tools☆22Updated 9 months ago
- The Element Movers Distance for chemical composition similarity☆33Updated 4 months ago