JuDFTteam / masci-toolsLinks
Post-processing toolkit for electronic structure calculations
☆18Updated last month
Alternatives and similar repositories for masci-tools
Users that are interested in masci-tools are comparing it to the libraries listed below
Sorting:
- ☆23Updated last week
- A Basic Symmetry Module (Python)☆17Updated 6 months ago
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆21Updated 9 months ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆34Updated 2 years ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16Updated last year
- AiiDA tutorials web site☆24Updated 3 weeks ago
- Library for Crystal Symmetry in Rust☆58Updated this week
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated 11 months ago
- interacting Dynamic Electrons Approach☆28Updated 4 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 8 months ago
- Phonons for AiiDA☆20Updated last month
- Tracking citations of atomistic simulation engines☆26Updated last week
- Atomistic Manipulation Toolkit☆36Updated 2 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated 2 weeks ago
- AiiDA plugin for Gaussian quantum chemistry software☆12Updated 3 weeks ago
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated 3 weeks ago
- ase interface for Quantum Espresso☆22Updated 4 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- More efficient and faster version of pyscal☆24Updated 5 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- ☆30Updated 5 years ago
- The Element Movers Distance for chemical composition similarity☆36Updated 7 months ago
- jobflow is a library for writing computational workflows.☆112Updated last week
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆30Updated this week
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆45Updated this week
- Python tool to manipulate Gaussian cube files☆48Updated 2 years ago
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- Library first implementation of the D3 dispersion correction☆71Updated 2 months ago
- Specification of a common REST API for access to materials databases☆98Updated last month