hackingmaterials / atomateLinks
atomate is a powerful software for computational materials science and contains pre-built workflows.
☆257Updated 11 months ago
Alternatives and similar repositories for atomate
Users that are interested in atomate are comparing it to the libraries listed below
Sorting:
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆257Updated last week
- Heavyweight plotting tools for ab initio calculations☆225Updated 2 months ago
- A simple, robust and flexible just-in-time job management framework in Python.☆159Updated last week
- atomate2 is a library of computational materials science workflows☆225Updated last week
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆122Updated last week
- Electronic transport properties from first-principles calculations☆153Updated last week
- An automatic engine for predicting materials properties.☆158Updated last year
- A Python library for electronic structure pre/post-processing☆183Updated this week
- Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.☆177Updated last week
- Phonon code☆407Updated this week
- A suite of computational materials science tools.☆138Updated last year
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆363Updated 2 months ago
- A code to generate atomic structure with symmetry☆320Updated this week
- A simulation package of phonon-phonon interaction related properties☆140Updated last week
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆165Updated last month
- Ab initio simulator for thermal transport and lattice anharmonicity☆172Updated last week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆194Updated this week
- The Materials Project Workshop Curriculum☆116Updated 2 years ago
- Open-source library for analyzing the results produced by ABINIT☆121Updated 2 weeks ago
- Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations☆208Updated last week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆190Updated this week
- C library for finding and handling crystal symmetries☆321Updated this week
- n2p2 - A Neural Network Potential Package☆236Updated 3 months ago
- i-PI: a universal force engine☆265Updated 2 weeks ago
- New ASE compliant Python interface to VASP☆131Updated 3 years ago
- Phonon anharmonicity analysis from molecular dynamics☆129Updated 8 months ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆168Updated last week
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆172Updated 8 years ago
- A toolkit for visualizations in materials informatics.☆241Updated last week
- Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening☆105Updated 9 months ago