materialsproject / maggma
MongoDB aggregation machine
☆38Updated this week
Related projects: ⓘ
- Be a master builder of databases of material properties. Avoid the Kragle.☆53Updated this week
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆17Updated this week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆27Updated 5 months ago
- Implements core functions for AiiDAlab.☆14Updated 2 weeks ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated 6 months ago
- Tools related to X-ray absorption spectroscopy (XAS)☆16Updated 2 months ago
- ase interface for Quantum Espresso☆21Updated 3 years ago
- Yaff is yet another force-field code☆31Updated last year
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆52Updated 6 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆29Updated 3 weeks ago
- ☆36Updated last week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆74Updated last week
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆12Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆31Updated last week
- Defect analysis modules for pymatgen☆38Updated this week
- High-throughput DFT of MOFs using ASE/VASP☆24Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆24Updated 3 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆54Updated this week
- An algorithm to match crystal structures atom-to-atom☆50Updated last year
- Yet Another extended Hueckel Molecular Orbital Package☆18Updated 5 months ago
- ☆15Updated 7 years ago
- Computing representations for atomistic machine learning☆44Updated this week
- Python library written in C++ for calculation of local atomic structural environment☆58Updated 2 weeks ago
- ☆20Updated last month
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆34Updated 2 weeks ago
- ☆26Updated 3 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…☆18Updated last week
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆49Updated 2 weeks ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆30Updated this week