wolverton-research-group / qmpyLinks
A suite of computational materials science tools.
☆140Updated last year
Alternatives and similar repositories for qmpy
Users that are interested in qmpy are comparing it to the libraries listed below
Sorting:
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆76Updated last year
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆270Updated 2 weeks ago
- The Materials Project Workshop Curriculum☆116Updated 2 years ago
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆260Updated last year
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆129Updated this week
- Python package to aid materials design and informatics☆127Updated this week
- Public repo for Materials API documentation☆143Updated 3 years ago
- New ASE compliant Python interface to VASP☆134Updated 3 years ago
- An automatic engine for predicting materials properties.☆165Updated 2 years ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆107Updated 3 years ago
- Python package to analyse electron density & electrostatic potential grids☆88Updated last year
- Heavyweight plotting tools for ab initio calculations☆234Updated 6 months ago
- Python Materials Discovery Framework☆75Updated last year
- Derivative structure enumeration library☆80Updated last year
- Automatic generation of crystal structure descriptions.☆125Updated 3 weeks ago
- Phonon anharmonicity analysis from molecular dynamics☆133Updated last month
- ☆97Updated 2 months ago
- Python Cp2k interface☆99Updated 3 years ago
- A simulation package of phonon-phonon interaction related properties☆149Updated this week
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆73Updated last year
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆174Updated 2 weeks ago
- A Python library for electronic structure pre/post-processing☆190Updated this week
- Electronic transport properties from first-principles calculations☆157Updated 2 weeks ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆221Updated this week
- Software for generating machine-learning interatomic potentials for LAMMPS☆179Updated last month
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆144Updated 7 months ago
- General purpose tools for high-throughput catalysis☆97Updated 5 months ago
- Specification of a common REST API for access to materials databases☆98Updated last week
- Ab initio simulator for thermal transport and lattice anharmonicity☆182Updated this week
- ☆72Updated 4 years ago